1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate

C31H43NO2S — CID 4060469

IUPAC1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)CN(C)CCC=C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C31H43NO2S/c1-4-5-6-7-8-9-10-21-31(33)34-25(2)23-32(3)22-15-19-28-27-17-12-11-16-26(27)24-35-30-20-14-13-18-29(28)30/h11-14,16-20,25H,4-10,15,21-24H2,1-3H3
InChIKeyQWHXCAADHKWWPH-UHFFFAOYSA-N
MW493.76 g/mol
LogP8.12
Rot. Bonds14

About 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate

1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate (PubChem CID 4060469) has the molecular formula C31H43NO2S and a molecular weight of 493.76 g/mol. Its IUPAC name is 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate.

Molecular Properties

Compound Name1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate
PubChem CID4060469
Molecular FormulaC31H43NO2S
Molecular Weight493.76 g/mol
Exact Mass493.30
IUPAC Name1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)CN(C)CCC=C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C31H43NO2S/c1-4-5-6-7-8-9-10-21-31(33)34-25(2)23-32(3)22-15-19-28-27-17-12-11-16-26(27)24-35-30-20-14-13-18-29(28)30/h11-14,16-20,25H,4-10,15,21-24H2,1-3H3
InChIKeyQWHXCAADHKWWPH-UHFFFAOYSA-N
XLogP8.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium
CID 9499636
1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride
CID 15945011
1-(dimethylamino)propan-2-yl decanoate
CID 25190133
1-methoxypropan-2-yl icosanoate
CID 91752077
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
1-(dimethylamino)ethyl nonanoate
CID 88815154
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-[methyl(octadecyl)amino]ethyl hexadecanoate
CID 19781253
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate?
The IUPAC name of 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate (CID 4060469) is 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate.
What is the SMILES notation for 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate?
The canonical SMILES for 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate is CCCCCCCCCC(=O)OC(C)CN(C)CCC=C1c2ccccc2CSc2ccccc21.
What is the InChIKey of 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate?
The InChIKey is QWHXCAADHKWWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO2S/c1-4-5-6-7-8-9-10-21-31(33)34-25(2)23-32(3)22-15-19-28-27-17-12-11-16-26(27)24-35-30-20-14-13-18-29(28)30/h11-14,16-20,25H,4-10,15,21-24H2,1-3H3.
What are the key properties of 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate?
1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate has a molecular weight of 493.76 g/mol, XLogP of 8.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate is sourced from PubChem (CID 4060469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).