Molecule FYI-1005670

A

Molecule Summary:

ID: FYI-1005670
Names:
InChIKey: QWJSAWXRUVVRLH-UHFFFAOYSA-M
SMILES: C[N+](C)(C)CCO.O=C(O)C(O)C(O)C(=O)[O-]

Received at FYIcenter.com on: 2023-11-10

Molecule ID: FYI-1005670 Edit

Molecule Structure InChIKey: QWJSAWXRUVVRLH-UHFFFAOYSA-M

Molecule Structure SMILES String: C[N+](C)(C)CCO.O=C(O)C(O)C(O)C(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1005670
FYIcenter.com

 17 15  0  0  0  0  0  0  0  0999 V2000
    2.5606    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    2.3880    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5330    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9117    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    2.3880    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8116    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7692    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6691    2.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481    4.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    3.9466    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005670-3D
FYIcenter.com

 36 34  0  0  1  0  0  0  0  0999 V2000
    1.1993    0.2052   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.4274   -0.8080 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4805   -0.6017   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    0.1904   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    1.8977   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    2.4445   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    2.4849   -2.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    2.9332    4.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    1.8709    4.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.7929    6.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    0.5080    4.1802 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9104    0.4061    3.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    0.2810    3.1776 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2975    1.3169    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -0.1000    3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    0.0740    2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419   -0.5312    4.7094 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.8403   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.8693   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    0.4507    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -1.5665   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.7176    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -0.2972    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -0.7635   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.1250   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    1.0042   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    2.0028    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.4982   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    1.8958   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    3.4855   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    3.1301   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    0.8893    6.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.2900    4.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    1.0164    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.6232    2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732    1.3215    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 2660👍, 0💬