Molecule FYI-1011478

A

Molecule Summary:

ID: FYI-1011478
Names:
InChIKey: MZMRZONIDDFOGF-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011478 Edit

Molecule Structure InChIKey: MZMRZONIDDFOGF-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1011478
FYIcenter.com

 31 30  0  0  0  0  0  0  0  0999 V2000
    5.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   10.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   12.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   14.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   15.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   16.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   19.3989    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1074   18.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   20.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   20.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    9.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.1241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011478-3D
FYIcenter.com

 81 80  0  0  0  0  0  0  0  0999 V2000
    0.7217   -4.9911    1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -4.9331    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -3.8897    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.8795    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   -2.8688   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -2.8538   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394   -4.2023   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -4.1662   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9971   -5.5340   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5126   -5.5106   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509   -6.8732   -1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5697   -6.8464   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0839   -8.2111   -2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6041   -8.2398   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1133   -9.6234   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6204  -10.0232   -4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0851  -11.4121   -4.4809 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.6016  -11.4920   -4.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5274  -12.4908   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5362  -11.6541   -5.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.6445   -1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    0.4759   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    1.5885   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    1.4411   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    0.1685   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -0.0061   -0.2810 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -1.1001   -1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    0.0515    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    1.3181   -0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -0.9531   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -0.7944   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -5.6720    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -5.3623    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -4.0064    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -5.9256    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -4.7047    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -2.8952    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -4.1196   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -4.8901    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -3.6531    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -1.8625   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -3.0943   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371   -2.5690    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -2.0841   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -4.4846   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272   -4.9845   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276   -3.8964   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8169   -3.4059   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296   -5.8125   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349   -6.2963   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8807   -5.2364   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8780   -4.7538   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6856   -7.1501   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848   -7.6362   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9405   -6.5788   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9341   -6.0894   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6682   -8.4410   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7141   -8.9757   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0020   -7.9817   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9810   -7.4883   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7771  -10.3399   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2059   -9.5979   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9745   -9.3055   -4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5281  -10.0579   -4.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9928  -11.4102   -3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9704  -10.6723   -5.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8828  -12.4588   -4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9719  -12.3788   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7921  -13.4678   -3.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4401  -12.3769   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9314  -10.8786   -6.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4440  -11.6023   -5.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8598  -12.6454   -6.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    1.6992   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    0.0957   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.2856   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    2.5818   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    2.3160   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    1.0960   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -1.9436   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -1.6717   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 16  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 17  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 22  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  2  0  0  0  0
 23 24  2  0  0  0  0
 23 77  1  0  0  0  0
 24 25  1  0  0  0  0
 24 78  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 79  1  0  0  0  0
 30 31  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 562👍, 0💬