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

C18H20NO+ — CID 86308724

IUPAC[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium
SMILESC[NH2+]CC/C=C1/c2ccccc2COc2ccccc21
InChIInChI=1S/C18H19NO/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/p+1/b16-10-
InChIKeyHVKCEFHNSNZIHO-YBEGLDIGSA-O
MW266.36 g/mol
LogP2.59
Rot. Bonds3

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

[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium (PubChem CID 86308724) has the molecular formula C18H20NO+ and a molecular weight of 266.36 g/mol. Its IUPAC name is [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium.

Molecular Properties

Compound Name[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium
PubChem CID86308724
Molecular FormulaC18H20NO+
Molecular Weight266.36 g/mol
Exact Mass266.15
IUPAC Name[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium
SMILESC[NH2+]CC/C=C1/c2ccccc2COc2ccccc21
InChIInChI=1S/C18H19NO/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/p+1/b16-10-
InChIKeyHVKCEFHNSNZIHO-YBEGLDIGSA-O
XLogP2.59
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.59
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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Related Compounds

(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine
CID 59586813
11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine
CID 67069125
3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
CID 17908
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-diethylpropan-1-amine
CID 139024692
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-trimethylsilylpropan-1-amine
CID 91709650
3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid
CID 67789768
(11E)-11-ethylidene-6H-benzo[c][1]benzoxepine
CID 142906679
(11Z)-11-(bromomethylidene)-6H-benzo[c][1]benzoxepine
CID 69273188
3-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 151240600
3-(2-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 54366501
(3Z)-3-(2-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 67781692
[5-[[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylamino]pyrazin-2-yl]methanol
CID 167935253

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium?
The IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium (CID 86308724) is [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium.
What is the SMILES notation for [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium?
The canonical SMILES for [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium is C[NH2+]CC/C=C1/c2ccccc2COc2ccccc21.
What is the InChIKey of [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium?
The InChIKey is HVKCEFHNSNZIHO-YBEGLDIGSA-O. The full InChI is InChI=1S/C18H19NO/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/p+1/b16-10-.
What are the key properties of [(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium?
[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium has a molecular weight of 266.36 g/mol, XLogP of 2.59, 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]benzoxepin-11-ylidene)propyl]-methylazanium is sourced from PubChem (CID 86308724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).