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

C26H32N2O4 — CID 16659241

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

(2E,4E,6E,8E)-N-(2-hydroxy-4-nitrophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 16659241) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(2-hydroxy-4-nitrophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-N-(2-hydroxy-4-nitrophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 16659241
• Molecular Formula: C26H32N2O4
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.24
• IUPAC Name: (2E,4E,6E,8E)-N-(2-hydroxy-4-nitrophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc([N+](=O)[O-])cc2O)C(C)(C)CCC1
• InChI: InChI=1S/C26H32N2O4/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(30)27-23-14-12-21(28(31)32)17-24(23)29/h6,8-9,11-14,16-17,29H,7,10,15H2,1-5H3,(H,27,30)/b9-6+,13-11+,18-8+,19-16+
• InChIKey: QQVXAQAVLCWILE-HPWKXKAUSA-N
• XLogP: 6.77
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2E,4E,6E,8E)-N-(2-hydroxy-4-nitrophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 16659241) is (2E,4E,6E,8E)-N-(2-hydroxy-4-nitrophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

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

The canonical SMILES for (2E,4E,6E,8E)-N-(2-hydroxy-4-nitrophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc([N+](=O)[O-])cc2O)C(C)(C)CCC1.

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

The InChIKey is QQVXAQAVLCWILE-HPWKXKAUSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(30)27-23-14-12-21(28(31)32)17-24(23)29/h6,8-9,11-14,16-17,29H,7,10,15H2,1-5H3,(H,27,30)/b9-6+,13-11+,18-8+,19-16+.

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

(2E,4E,6E,8E)-N-(2-hydroxy-4-nitrophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 436.55 g/mol, XLogP of 6.77, 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)-N-(2-hydroxy-4-nitrophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 16659241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).