2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide

C27H33N3O4 — CID 123635981

About 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide

2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide (PubChem CID 123635981) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide
• PubChem CID: 123635981
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cc([N+](=O)[O-])ccc1C(N)=O
• InChI: InChI=1S/C27H33N3O4/c1-18(11-14-23-20(3)10-7-15-27(23,4)5)8-6-9-19(2)16-25(31)29-24-17-21(30(33)34)12-13-22(24)26(28)32/h6,8-9,11-14,16-17H,7,10,15H2,1-5H3,(H2,28,32)(H,29,31)
• InChIKey: OQPZCDOJXAPHPP-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	6.16
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': '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 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide?

The IUPAC name of 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide (CID 123635981) is 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide.

What is the SMILES notation for 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide?

The canonical SMILES for 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cc([N+](=O)[O-])ccc1C(N)=O.

What is the InChIKey of 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide?

The InChIKey is OQPZCDOJXAPHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18(11-14-23-20(3)10-7-15-27(23,4)5)8-6-9-19(2)16-25(31)29-24-17-21(30(33)34)12-13-22(24)26(28)32/h6,8-9,11-14,16-17H,7,10,15H2,1-5H3,(H2,28,32)(H,29,31).

What are the key properties of 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide?

2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide has a molecular weight of 463.58 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide is sourced from PubChem (CID 123635981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).