5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C32H36N+ — CID 140830101

About 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140830101) has the molecular formula C32H36N+ and a molecular weight of 436.66 g/mol. Its IUPAC name is 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 140830101
• Molecular Formula: C32H36N+
• Molecular Weight: 436.66 g/mol
• Exact Mass: 436.30
• IUPAC Name: 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: [2H]C(C)(C)c1ccc2cc(-c3cc(-c4ccccc4C)[n+](C)cc3C3([2H])CCCCC3)ccc2c1
• InChI: InChI=1S/C32H36N/c1-22(2)25-14-15-27-19-28(17-16-26(27)18-25)30-20-32(29-13-9-8-10-23(29)3)33(4)21-31(30)24-11-6-5-7-12-24/h8-10,13-22,24H,5-7,11-12H2,1-4H3/q+1/i22D,24D
• InChIKey: PQWXLMYIOQYGOP-ZXCIOUFVSA-N
• XLogP: 8.48
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.66
LogP ≤ 5	8.48
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-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140830101) is 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C(C)(C)c1ccc2cc(-c3cc(-c4ccccc4C)[n+](C)cc3C3([2H])CCCCC3)ccc2c1.

What is the InChIKey of 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is PQWXLMYIOQYGOP-ZXCIOUFVSA-N. The full InChI is InChI=1S/C32H36N/c1-22(2)25-14-15-27-19-28(17-16-26(27)18-25)30-20-32(29-13-9-8-10-23(29)3)33(4)21-31(30)24-11-6-5-7-12-24/h8-10,13-22,24H,5-7,11-12H2,1-4H3/q+1/i22D,24D.

What are the key properties of 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 436.66 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140830101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).