5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C96H106N4+4 — CID 159361372

About 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 159361372) has the molecular formula C96H106N4+4 and a molecular weight of 1318.95 g/mol. Its IUPAC name is 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 159361372
• Molecular Formula: C96H106N4+4
• Molecular Weight: 1318.95 g/mol
• Exact Mass: 1317.86
• IUPAC Name: 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: Cc1ccccc1-c1ccc(-c2ccc(C3CCCC3)cc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cccc(C3CCCC3)c2)c[n+]1C.[2H]C([2H])(c1ccc(-c2ccc(-c3ccccc3C)[n+](C)c2)cc1)C(C)(C)C.[2H]C1(c2cccc(-c3ccc(-c4ccccc4C)[n+](C)c3)c2)CCCC1
• InChI: InChI=1S/3C24H26N.C24H28N/c2*1-18-8-3-6-13-23(18)24-15-14-22(17-25(24)2)21-12-7-11-20(16-21)19-9-4-5-10-19;1-18-7-3-6-10-23(18)24-16-15-22(17-25(24)2)21-13-11-20(12-14-21)19-8-4-5-9-19;1-18-8-6-7-9-22(18)23-15-14-21(17-25(23)5)20-12-10-19(11-13-20)16-24(2,3)4/h2*3,6-8,11-17,19H,4-5,9-10H2,1-2H3;3,6-7,10-17,19H,4-5,8-9H2,1-2H3;6-15,17H,16H2,1-5H3/q4*+1/i19D;;;16D2
• InChIKey: FDBKBPXUXDJGIW-BSPSYYQWSA-N
• XLogP: 23.18
• TPSA: 15.52 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1318.95
LogP ≤ 5	23.18
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-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 159361372) is 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1ccc(-c2ccc(C3CCCC3)cc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cccc(C3CCCC3)c2)c[n+]1C.[2H]C([2H])(c1ccc(-c2ccc(-c3ccccc3C)[n+](C)c2)cc1)C(C)(C)C.[2H]C1(c2cccc(-c3ccc(-c4ccccc4C)[n+](C)c3)c2)CCCC1.

What is the InChIKey of 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is FDBKBPXUXDJGIW-BSPSYYQWSA-N. The full InChI is InChI=1S/3C24H26N.C24H28N/c2*1-18-8-3-6-13-23(18)24-15-14-22(17-25(24)2)21-12-7-11-20(16-21)19-9-4-5-10-19;1-18-7-3-6-10-23(18)24-16-15-22(17-25(24)2)21-13-11-20(12-14-21)19-8-4-5-9-19;1-18-8-6-7-9-22(18)23-15-14-21(17-25(23)5)20-12-10-19(11-13-20)16-24(2,3)4/h2*3,6-8,11-17,19H,4-5,9-10H2,1-2H3;3,6-7,10-17,19H,4-5,8-9H2,1-2H3;6-15,17H,16H2,1-5H3/q4*+1/i19D;;;16D2.

What are the key properties of 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 1318.95 g/mol, XLogP of 23.18, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 159361372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).