5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium

C96H138N5+5 — CID 162260454

About 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium

5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 162260454) has the molecular formula C96H138N5+5 and a molecular weight of 1377.29 g/mol. Its IUPAC name is 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 162260454
• Molecular Formula: C96H138N5+5
• Molecular Weight: 1377.29 g/mol
• Exact Mass: 1376.19
• IUPAC Name: 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: C.C.C.C.C.Cc1ccccc1-c1cc(C)c(C2CCCC2)c[n+]1C.[2H]C([2H])(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])([2H])C(C)C.[2H]C1(c2c[n+](C)c(-c3ccccc3C)cc2C)CCCC1
• InChI: InChI=1S/2C19H24N.2C18H24N.C17H22N.5CH4/c2*1-14-8-4-7-11-17(14)19-12-15(2)18(13-20(19)3)16-9-5-6-10-16;1-13(2)10-16-11-18(19(5)12-15(16)4)17-9-7-6-8-14(17)3;1-6-15-11-18(16-10-8-7-9-14(16)4)19(5)12-17(15)13(2)3;1-12(2)16-10-17(18(5)11-14(16)4)15-9-7-6-8-13(15)3;;;;;/h2*4,7-8,11-13,16H,5-6,9-10H2,1-3H3;6-9,11-13H,10H2,1-5H3;7-13H,6H2,1-5H3;6-12H,1-5H3;5*1H4/q5*+1;;;;;/i16D;;4D3,10D2;2D3,6D2,13D;4D3
• InChIKey: GXFLXBJGECRPPR-IXLRELFSSA-N
• XLogP: 24.17
• TPSA: 19.40 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1377.29
LogP ≤ 5	24.17
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-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium (CID 162260454) is 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium is C.C.C.C.C.Cc1ccccc1-c1cc(C)c(C2CCCC2)c[n+]1C.[2H]C([2H])(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])([2H])C(C)C.[2H]C1(c2c[n+](C)c(-c3ccccc3C)cc2C)CCCC1.

What is the InChIKey of 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is GXFLXBJGECRPPR-IXLRELFSSA-N. The full InChI is InChI=1S/2C19H24N.2C18H24N.C17H22N.5CH4/c2*1-14-8-4-7-11-17(14)19-12-15(2)18(13-20(19)3)16-9-5-6-10-16;1-13(2)10-16-11-18(19(5)12-15(16)4)17-9-7-6-8-14(17)3;1-6-15-11-18(16-10-8-7-9-14(16)4)19(5)12-17(15)13(2)3;1-12(2)16-10-17(18(5)11-14(16)4)15-9-7-6-8-13(15)3;;;;;/h2*4,7-8,11-13,16H,5-6,9-10H2,1-3H3;6-9,11-13H,10H2,1-5H3;7-13H,6H2,1-5H3;6-12H,1-5H3;5*1H4/q5*+1;;;;;/i16D;;4D3,10D2;2D3,6D2,13D;4D3;;;;;.

What are the key properties of 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium?

5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1377.29 g/mol, XLogP of 24.17, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;methane;1-methyl-2-(2-methylphenyl)-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 162260454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).