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

C18H20ClNS — CID 6433218

IUPAC[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride
SMILESC[NH2+]CC/C=C1/c2ccccc2CSc2ccccc21.[Cl-]
InChIInChI=1S/C18H19NS.ClH/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18;/h2-5,7-11,19H,6,12-13H2,1H3;1H/b16-10-;
InChIKeyNWQQNDSPQDCEEJ-HYMQDMCPSA-N
MW317.89 g/mol
LogP0.31
Rot. Bonds3

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

[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride (PubChem CID 6433218) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride.

Molecular Properties

Compound Name[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride
PubChem CID6433218
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC Name[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride
SMILESC[NH2+]CC/C=C1/c2ccccc2CSc2ccccc21.[Cl-]
InChIInChI=1S/C18H19NS.ClH/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18;/h2-5,7-11,19H,6,12-13H2,1H3;1H/b16-10-;
InChIKeyNWQQNDSPQDCEEJ-HYMQDMCPSA-N
XLogP0.31
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride?
The IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride (CID 6433218) is [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride.
What is the SMILES notation for [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride?
The canonical SMILES for [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride is C[NH2+]CC/C=C1/c2ccccc2CSc2ccccc21.[Cl-].
What is the InChIKey of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride?
The InChIKey is NWQQNDSPQDCEEJ-HYMQDMCPSA-N. The full InChI is InChI=1S/C18H19NS.ClH/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18;/h2-5,7-11,19H,6,12-13H2,1H3;1H/b16-10-;.
What are the key properties of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride?
[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride has a molecular weight of 317.89 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylazanium chloride is sourced from PubChem (CID 6433218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).