(2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

C30H39N3O — CID 143964052

About (2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 143964052) has the molecular formula C30H39N3O and a molecular weight of 457.66 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
• PubChem CID: 143964052
• Molecular Formula: C30H39N3O
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.31
• IUPAC Name: (2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
• SMILES: C=C/C(=C\C=C/C)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(n2ccnc2)CCC1(C)C
• InChI: InChI=1S/C30H39N3O/c1-8-10-14-26(9-2)32-29(34)21-24(4)13-11-12-23(3)15-16-27-25(5)28(17-18-30(27,6)7)33-20-19-31-22-33/h8-16,19-22,28H,2,17-18H2,1,3-7H3,(H,32,34)/b10-8-,13-11+,16-15+,23-12+,24-21+,26-14+
• InChIKey: FXEHUUKOBKQLGI-WHDAKRHRSA-N
• XLogP: 7.33
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 143964052) is (2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is C=C/C(=C\C=C/C)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(n2ccnc2)CCC1(C)C.

What is the InChIKey of (2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?

The InChIKey is FXEHUUKOBKQLGI-WHDAKRHRSA-N. The full InChI is InChI=1S/C30H39N3O/c1-8-10-14-26(9-2)32-29(34)21-24(4)13-11-12-23(3)15-16-27-25(5)28(17-18-30(27,6)7)33-20-19-31-22-33/h8-16,19-22,28H,2,17-18H2,1,3-7H3,(H,32,34)/b10-8-,13-11+,16-15+,23-12+,24-21+,26-14+.

What are the key properties of (2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?

(2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 457.66 g/mol, XLogP of 7.33, 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)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 143964052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).