(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine

C56H64N4O — CID 157157040

IUPAC(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccccc21.CNCCCC1c2ccccc2C=Cc2ccccc21.CNCCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H21NO.C19H21N.C18H22N2/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h3-6,8-12H,7,13-14H2,1-2H3;2-5,7-10,12-13,19-20H,6,11,14H2,1H3;2-5,7-10,19H,6,11-14H2,1H3/b17-11-;;
InChIKeyALXWLRAXPPOIRM-LIHJRMICSA-N
MW809.15 g/mol
LogP11.80
Rot. Bonds11

About (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine

(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine (PubChem CID 157157040) has the molecular formula C56H64N4O and a molecular weight of 809.15 g/mol. Its IUPAC name is (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine.

Molecular Properties

Compound Name(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
PubChem CID157157040
Molecular FormulaC56H64N4O
Molecular Weight809.15 g/mol
Exact Mass808.51
IUPAC Name(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccccc21.CNCCCC1c2ccccc2C=Cc2ccccc21.CNCCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H21NO.C19H21N.C18H22N2/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h3-6,8-12H,7,13-14H2,1-2H3;2-5,7-10,12-13,19-20H,6,11,14H2,1H3;2-5,7-10,19H,6,11-14H2,1H3/b17-11-;;
InChIKeyALXWLRAXPPOIRM-LIHJRMICSA-N
XLogP11.80
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.15
LogP ≤ 511.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
The IUPAC name of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine (CID 157157040) is (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine.
What is the SMILES notation for (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
The canonical SMILES for (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine is CN(C)CC/C=C1/c2ccccc2COc2ccccc21.CNCCCC1c2ccccc2C=Cc2ccccc21.CNCCCN1c2ccccc2CCc2ccccc21.
What is the InChIKey of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
The InChIKey is ALXWLRAXPPOIRM-LIHJRMICSA-N. The full InChI is InChI=1S/C19H21NO.C19H21N.C18H22N2/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h3-6,8-12H,7,13-14H2,1-2H3;2-5,7-10,12-13,19-20H,6,11,14H2,1H3;2-5,7-10,19H,6,11-14H2,1H3/b17-11-;;.
What are the key properties of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine has a molecular weight of 809.15 g/mol, XLogP of 11.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine is sourced from PubChem (CID 157157040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).