(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide

C29H35N3OS — CID 45137370

About (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide (PubChem CID 45137370) has the molecular formula C29H35N3OS and a molecular weight of 473.69 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide
• PubChem CID: 45137370
• Molecular Formula: C29H35N3OS
• Molecular Weight: 473.69 g/mol
• Exact Mass: 473.25
• IUPAC Name: (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cccc(S)c2)C(C)(C)CCC1n1ccnc1
• InChI: InChI=1S/C29H35N3OS/c1-21(8-6-9-22(2)18-28(33)31-24-10-7-11-25(34)19-24)12-13-26-23(3)27(14-15-29(26,4)5)32-17-16-30-20-32/h6-13,16-20,27,34H,14-15H2,1-5H3,(H,31,33)/b9-6+,13-12+,21-8+,22-18+
• InChIKey: LVWBEECQVTYJSB-NSTXEIOUSA-N
• XLogP: 7.49
• TPSA: 46.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.69
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide (CID 45137370) is (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide.

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

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

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

The InChIKey is LVWBEECQVTYJSB-NSTXEIOUSA-N. The full InChI is InChI=1S/C29H35N3OS/c1-21(8-6-9-22(2)18-28(33)31-24-10-7-11-25(34)19-24)12-13-26-23(3)27(14-15-29(26,4)5)32-17-16-30-20-32/h6-13,16-20,27,34H,14-15H2,1-5H3,(H,31,33)/b9-6+,13-12+,21-8+,22-18+.

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

(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide has a molecular weight of 473.69 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 45137370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).