5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C35H40N+ — CID 140830013

About 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140830013) has the molecular formula C35H40N+ and a molecular weight of 474.71 g/mol. Its IUPAC name is 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 140830013
• Molecular Formula: C35H40N+
• Molecular Weight: 474.71 g/mol
• Exact Mass: 474.32
• IUPAC Name: 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: Cc1ccccc1-c1cc(-c2ccc3cc(C4CCCCC4)ccc3c2)c(C2CCCCC2)c[n+]1C
• InChI: InChI=1S/C35H40N/c1-25-11-9-10-16-32(25)35-23-33(34(24-36(35)2)27-14-7-4-8-15-27)31-20-19-29-21-28(17-18-30(29)22-31)26-12-5-3-6-13-26/h9-11,16-24,26-27H,3-8,12-15H2,1-2H3/q+1
• InChIKey: OKVAGXWYZRGWND-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.71
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140830013) is 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc3cc(C4CCCCC4)ccc3c2)c(C2CCCCC2)c[n+]1C.

What is the InChIKey of 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is OKVAGXWYZRGWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N/c1-25-11-9-10-16-32(25)35-23-33(34(24-36(35)2)27-14-7-4-8-15-27)31-20-19-29-21-28(17-18-30(29)22-31)26-12-5-3-6-13-26/h9-11,16-24,26-27H,3-8,12-15H2,1-2H3/q+1.

What are the key properties of 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 474.71 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140830013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).