6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C86H95N6+3 — CID 158373189

About 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium

6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 158373189) has the molecular formula C86H95N6+3 and a molecular weight of 1212.75 g/mol. Its IUPAC name is 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

• Compound Name: 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium
• PubChem CID: 158373189
• Molecular Formula: C86H95N6+3
• Molecular Weight: 1212.75 g/mol
• Exact Mass: 1211.76
• IUPAC Name: 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium
• SMILES: Cc1cc(C)c(C)c(-c2ccc3cc(-c4ccc(C5CCCC5)cn4)ccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3cc(-c4ccc(CC(C)(C)C)cn4)ccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3cc(-c4ccc(CC(C)C)cn4)ccc3[n+]2C)c1
• InChI: InChI=1S/C29H31N2.C29H33N2.C28H31N2/c1-19-15-20(2)21(3)26(16-19)29-14-11-24-17-23(10-13-28(24)31(29)4)27-12-9-25(18-30-27)22-7-5-6-8-22;1-19-14-20(2)21(3)25(15-19)28-13-10-24-16-23(9-12-27(24)31(28)7)26-11-8-22(18-30-26)17-29(4,5)6;1-18(2)13-22-7-10-26(29-17-22)23-8-11-27-24(16-23)9-12-28(30(27)6)25-15-19(3)14-20(4)21(25)5/h9-18,22H,5-8H2,1-4H3;8-16,18H,17H2,1-7H3;7-12,14-18H,13H2,1-6H3/q3*+1
• InChIKey: LVGDKHUIFBCXOD-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 50.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.75
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium?

The IUPAC name of 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 158373189) is 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

What is the SMILES notation for 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium?

The canonical SMILES for 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2ccc3cc(-c4ccc(C5CCCC5)cn4)ccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3cc(-c4ccc(CC(C)(C)C)cn4)ccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3cc(-c4ccc(CC(C)C)cn4)ccc3[n+]2C)c1.

What is the InChIKey of 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium?

The InChIKey is LVGDKHUIFBCXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2.C29H33N2.C28H31N2/c1-19-15-20(2)21(3)26(16-19)29-14-11-24-17-23(10-13-28(24)31(29)4)27-12-9-25(18-30-27)22-7-5-6-8-22;1-19-14-20(2)21(3)25(15-19)28-13-10-24-16-23(9-12-27(24)31(28)7)26-11-8-22(18-30-26)17-29(4,5)6;1-18(2)13-22-7-10-26(29-17-22)23-8-11-27-24(16-23)9-12-28(30(27)6)25-15-19(3)14-20(4)21(25)5/h9-18,22H,5-8H2,1-4H3;8-16,18H,17H2,1-7H3;7-12,14-18H,13H2,1-6H3/q3*+1.

What are the key properties of 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium?

6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 1212.75 g/mol, XLogP of 20.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 158373189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).