(2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide

C31H38IN3O — CID 156797776

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

(2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 156797776) has the molecular formula C31H38IN3O and a molecular weight of 595.57 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide
• PubChem CID: 156797776
• Molecular Formula: C31H38IN3O
• Molecular Weight: 595.57 g/mol
• Exact Mass: 595.21
• IUPAC Name: (2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(I)cc2)C(C)(C)CCC1CCn1ccnc1
• InChI: InChI=1S/C31H38IN3O/c1-23(7-6-8-24(2)21-30(36)34-28-12-10-27(32)11-13-28)9-14-29-25(3)26(15-17-31(29,4)5)16-19-35-20-18-33-22-35/h6-14,18,20-22,26H,15-17,19H2,1-5H3,(H,34,36)/b8-6+,14-9+,23-7+,24-21+
• InChIKey: FBJATAPWQPRVGH-JRIFUUDHSA-N
• XLogP: 8.27
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide?

The IUPAC name of (2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 156797776) is (2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide.

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

The canonical SMILES for (2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(I)cc2)C(C)(C)CCC1CCn1ccnc1.

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

The InChIKey is FBJATAPWQPRVGH-JRIFUUDHSA-N. The full InChI is InChI=1S/C31H38IN3O/c1-23(7-6-8-24(2)21-30(36)34-28-12-10-27(32)11-13-28)9-14-29-25(3)26(15-17-31(29,4)5)16-19-35-20-18-33-22-35/h6-14,18,20-22,26H,15-17,19H2,1-5H3,(H,34,36)/b8-6+,14-9+,23-7+,24-21+.

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

(2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 595.57 g/mol, XLogP of 8.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 156797776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).