2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine

C34H44N2 — CID 123655961

IUPAC2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine
SMILESC=C/C(=C\C=C/C(=C)C)c1nc(/C=C\C(=CC)C2CC2)c(C)/c(=N/C=C/C(C)=CC(C)CC)cc1C
InChIInChI=1S/C34H44N2/c1-10-25(6)22-26(7)20-21-35-33-23-27(8)34(30(12-3)15-13-14-24(4)5)36-32(28(33)9)19-18-29(11-2)31-16-17-31/h11-15,18-23,25,31H,3-4,10,16-17H2,1-2,5-9H3/b14-13-,19-18-,21-20+,26-22?,29-11?,30-15+,35-33+
InChIKeyRQHLOHVNDBTDAA-BYKWTBAVSA-N
MW480.74 g/mol
LogP9.18
Rot. Bonds11

About 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine

2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine (PubChem CID 123655961) has the molecular formula C34H44N2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine.

Molecular Properties

Compound Name2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine
PubChem CID123655961
Molecular FormulaC34H44N2
Molecular Weight480.74 g/mol
Exact Mass480.35
IUPAC Name2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine
SMILESC=C/C(=C\C=C/C(=C)C)c1nc(/C=C\C(=CC)C2CC2)c(C)/c(=N/C=C/C(C)=CC(C)CC)cc1C
InChIInChI=1S/C34H44N2/c1-10-25(6)22-26(7)20-21-35-33-23-27(8)34(30(12-3)15-13-14-24(4)5)36-32(28(33)9)19-18-29(11-2)31-16-17-31/h11-15,18-23,25,31H,3-4,10,16-17H2,1-2,5-9H3/b14-13-,19-18-,21-20+,26-22?,29-11?,30-15+,35-33+
InChIKeyRQHLOHVNDBTDAA-BYKWTBAVSA-N
XLogP9.18
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine with MolForge

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Related Compounds

N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine
CID 91493860
(3Z,5Z)-N-[(Z,3R)-3-methylpent-1-enyl]-5-propan-2-ylhepta-3,5-dien-2-imine;(3Z,5Z)-3-propan-2-yl-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 164902481
(E)-N-[(Z)-but-1-enyl]-1-cyclopropyl-3-methyl-2-[(Z)-1-[[(E)-3-methylhex-2-enylidene]amino]but-1-enyl]hex-2-en-1-imine
CID 172585510

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine?
The IUPAC name of 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine (CID 123655961) is 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine.
What is the SMILES notation for 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine?
The canonical SMILES for 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine is C=C/C(=C\C=C/C(=C)C)c1nc(/C=C\C(=CC)C2CC2)c(C)/c(=N/C=C/C(C)=CC(C)CC)cc1C.
What is the InChIKey of 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine?
The InChIKey is RQHLOHVNDBTDAA-BYKWTBAVSA-N. The full InChI is InChI=1S/C34H44N2/c1-10-25(6)22-26(7)20-21-35-33-23-27(8)34(30(12-3)15-13-14-24(4)5)36-32(28(33)9)19-18-29(11-2)31-16-17-31/h11-15,18-23,25,31H,3-4,10,16-17H2,1-2,5-9H3/b14-13-,19-18-,21-20+,26-22?,29-11?,30-15+,35-33+.
What are the key properties of 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine?
2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine has a molecular weight of 480.74 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine is sourced from PubChem (CID 123655961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).