4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

C67H82N4+4 — CID 159268416

About 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 159268416) has the molecular formula C67H82N4+4 and a molecular weight of 947.45 g/mol. Its IUPAC name is 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 159268416
• Molecular Formula: C67H82N4+4
• Molecular Weight: 947.45 g/mol
• Exact Mass: 946.68
• IUPAC Name: 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: CCc1cc[n+](C)c(-c2ccccc2C)c1.Cc1ccccc1-c1cc(C2CCCC2)cc[n+]1C.Cc1ccccc1-c1ccc(C2CCCC2)c[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2ccccc2C)c1
• InChI: InChI=1S/2C18H22N.C16H20N.C15H18N/c1-14-7-3-6-10-17(14)18-13-16(11-12-19(18)2)15-8-4-5-9-15;1-14-7-3-6-10-17(14)18-12-11-16(13-19(18)2)15-8-4-5-9-15;1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;1-4-13-9-10-16(3)15(11-13)14-8-6-5-7-12(14)2/h2*3,6-7,10-13,15H,4-5,8-9H2,1-2H3;5-12H,1-4H3;5-11H,4H2,1-3H3/q4*+1/i;;1D3,12D
• InChIKey: OAQMLOGKSPSVQJ-MUKIJVCXSA-N
• XLogP: 14.95
• TPSA: 15.52 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.45
LogP ≤ 5	14.95
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 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 159268416) is 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

What is the SMILES notation for 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The canonical SMILES for 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is CCc1cc[n+](C)c(-c2ccccc2C)c1.Cc1ccccc1-c1cc(C2CCCC2)cc[n+]1C.Cc1ccccc1-c1ccc(C2CCCC2)c[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2ccccc2C)c1.

What is the InChIKey of 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The InChIKey is OAQMLOGKSPSVQJ-MUKIJVCXSA-N. The full InChI is InChI=1S/2C18H22N.C16H20N.C15H18N/c1-14-7-3-6-10-17(14)18-13-16(11-12-19(18)2)15-8-4-5-9-15;1-14-7-3-6-10-17(14)18-12-11-16(13-19(18)2)15-8-4-5-9-15;1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;1-4-13-9-10-16(3)15(11-13)14-8-6-5-7-12(14)2/h2*3,6-7,10-13,15H,4-5,8-9H2,1-2H3;5-12H,1-4H3;5-11H,4H2,1-3H3/q4*+1/i;;1D3,12D;.

What are the key properties of 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 947.45 g/mol, XLogP of 14.95, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 159268416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).