1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one

C31H49NO — CID 123532213

About 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one

1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one (PubChem CID 123532213) has the molecular formula C31H49NO and a molecular weight of 451.74 g/mol. Its IUPAC name is 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one.

Molecular Properties

• Compound Name: 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one
• PubChem CID: 123532213
• Molecular Formula: C31H49NO
• Molecular Weight: 451.74 g/mol
• Exact Mass: 451.38
• IUPAC Name: 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one
• SMILES: C=CC(C)=C(C)CCCCCC1=C(N(C)C(=C)C(C)=CC)C=C(C(=O)C(C)CCCC)CC1
• InChI: InChI=1S/C31H49NO/c1-10-13-17-26(7)31(33)29-21-20-28(19-16-14-15-18-25(6)23(4)11-2)30(22-29)32(9)27(8)24(5)12-3/h11-12,22,26H,2,8,10,13-21H2,1,3-7,9H3
• InChIKey: QZZWPSVDANGGRV-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.74
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one?

The IUPAC name of 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one (CID 123532213) is 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one.

What is the SMILES notation for 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one?

The canonical SMILES for 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one is C=CC(C)=C(C)CCCCCC1=C(N(C)C(=C)C(C)=CC)C=C(C(=O)C(C)CCCC)CC1.

What is the InChIKey of 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one?

The InChIKey is QZZWPSVDANGGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO/c1-10-13-17-26(7)31(33)29-21-20-28(19-16-14-15-18-25(6)23(4)11-2)30(22-29)32(9)27(8)24(5)12-3/h11-12,22,26H,2,8,10,13-21H2,1,3-7,9H3.

What are the key properties of 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one?

1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one has a molecular weight of 451.74 g/mol, XLogP of 9.24, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one is sourced from PubChem (CID 123532213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).