[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium

C31H44NO2S+ — CID 9499636

IUPAC[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium
SMILESCCCCCCCCCC(=O)O[C@H](C)C[NH+](C)CC/C=C1/c2ccccc2CSc2ccccc21
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/p+1/b28-19-/t25-/m1/s1
InChIKeyQWHXCAADHKWWPH-GZSUAHBPSA-O
MW494.77 g/mol
LogP6.70
Rot. Bonds14

About [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium

[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium (PubChem CID 9499636) has the molecular formula C31H44NO2S+ and a molecular weight of 494.77 g/mol. Its IUPAC name is [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium.

Molecular Properties

Compound Name[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium
PubChem CID9499636
Molecular FormulaC31H44NO2S+
Molecular Weight494.77 g/mol
Exact Mass494.31
IUPAC Name[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium
SMILESCCCCCCCCCC(=O)O[C@H](C)C[NH+](C)CC/C=C1/c2ccccc2CSc2ccccc21
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/p+1/b28-19-/t25-/m1/s1
InChIKeyQWHXCAADHKWWPH-GZSUAHBPSA-O
XLogP6.70
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium with MolForge

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Related Compounds

1-methoxypropan-2-yl icosanoate
CID 91752077
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
1-(1-methoxypropan-2-yloxy)propan-2-yl nonanoate
CID 91732580
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium?
The IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium (CID 9499636) is [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium.
What is the SMILES notation for [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium?
The canonical SMILES for [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium is CCCCCCCCCC(=O)O[C@H](C)C[NH+](C)CC/C=C1/c2ccccc2CSc2ccccc21.
What is the InChIKey of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium?
The InChIKey is QWHXCAADHKWWPH-GZSUAHBPSA-O. 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/p+1/b28-19-/t25-/m1/s1.
What are the key properties of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium?
[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium has a molecular weight of 494.77 g/mol, XLogP of 6.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium is sourced from PubChem (CID 9499636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).