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

C17H18ClNO — CID 6434754

IUPAC[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride
SMILES[Cl-].[NH3+]CC/C=C1/c2ccccc2COc2ccccc21
InChIInChI=1S/C17H17NO.ClH/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17;/h1-4,6-10H,5,11-12,18H2;1H/b15-9-;
InChIKeyXWAPSMVWLAWJAW-SOCRLDLMSA-N
MW287.79 g/mol
LogP-0.35
Rot. Bonds2

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

[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride (PubChem CID 6434754) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride.

Molecular Properties

Compound Name[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride
PubChem CID6434754
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride
SMILES[Cl-].[NH3+]CC/C=C1/c2ccccc2COc2ccccc21
InChIInChI=1S/C17H17NO.ClH/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17;/h1-4,6-10H,5,11-12,18H2;1H/b15-9-;
InChIKeyXWAPSMVWLAWJAW-SOCRLDLMSA-N
XLogP-0.35
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride?
The IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride (CID 6434754) is [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride.
What is the SMILES notation for [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride?
The canonical SMILES for [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride is [Cl-].[NH3+]CC/C=C1/c2ccccc2COc2ccccc21.
What is the InChIKey of [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride?
The InChIKey is XWAPSMVWLAWJAW-SOCRLDLMSA-N. The full InChI is InChI=1S/C17H17NO.ClH/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17;/h1-4,6-10H,5,11-12,18H2;1H/b15-9-;.
What are the key properties of [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride?
[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]azanium chloride has a molecular weight of 287.79 g/mol, XLogP of -0.35, 2 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]benzoxepin-11-ylidene)propyl]azanium chloride is sourced from PubChem (CID 6434754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).