(2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

C30H34N4O — CID 45137366

About (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 45137366) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
• PubChem CID: 45137366
• Molecular Formula: C30H34N4O
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.27
• IUPAC Name: (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cccc(C#N)c2)C(C)(C)CCC1n1ccnc1
• InChI: InChI=1S/C30H34N4O/c1-22(8-6-9-23(2)18-29(35)33-26-11-7-10-25(19-26)20-31)12-13-27-24(3)28(14-15-30(27,4)5)34-17-16-32-21-34/h6-13,16-19,21,28H,14-15H2,1-5H3,(H,33,35)/b9-6+,13-12+,22-8+,23-18+
• InChIKey: CQOKWIJSUHKPOB-UNNCUKDRSA-N
• XLogP: 7.08
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?

The IUPAC name of (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 45137366) is (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.

What is the SMILES notation for (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?

The canonical SMILES for (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cccc(C#N)c2)C(C)(C)CCC1n1ccnc1.

What is the InChIKey of (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?

The InChIKey is CQOKWIJSUHKPOB-UNNCUKDRSA-N. The full InChI is InChI=1S/C30H34N4O/c1-22(8-6-9-23(2)18-29(35)33-26-11-7-10-25(19-26)20-31)12-13-27-24(3)28(14-15-30(27,4)5)34-17-16-32-21-34/h6-13,16-19,21,28H,14-15H2,1-5H3,(H,33,35)/b9-6+,13-12+,22-8+,23-18+.

What are the key properties of (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?

(2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 466.63 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 45137366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).