4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

C32H42N3+ — CID 123975977

About 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 123975977) has the molecular formula C32H42N3+ and a molecular weight of 468.71 g/mol. Its IUPAC name is 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 123975977
• Molecular Formula: C32H42N3+
• Molecular Weight: 468.71 g/mol
• Exact Mass: 468.34
• IUPAC Name: 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
• SMILES: CCCCCC[n+]1c(C=Cc2ccc(N(C)C)cc2)ccc(C)c1C=Cc1ccc(N(C)C)cc1
• InChI: InChI=1S/C32H42N3/c1-7-8-9-10-25-35-31(23-16-27-12-19-29(20-13-27)33(3)4)18-11-26(2)32(35)24-17-28-14-21-30(22-15-28)34(5)6/h11-24H,7-10,25H2,1-6H3/q+1
• InChIKey: VZHQHSNBDRWWFU-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 10.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.71
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 123975977) is 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is CCCCCC[n+]1c(C=Cc2ccc(N(C)C)cc2)ccc(C)c1C=Cc1ccc(N(C)C)cc1.

What is the InChIKey of 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?

The InChIKey is VZHQHSNBDRWWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N3/c1-7-8-9-10-25-35-31(23-16-27-12-19-29(20-13-27)33(3)4)18-11-26(2)32(35)24-17-28-14-21-30(22-15-28)34(5)6/h11-24H,7-10,25H2,1-6H3/q+1.

What are the key properties of 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?

4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 468.71 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 123975977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).