1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium

C96H120N6+6 — CID 161252485

About 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium

1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium (PubChem CID 161252485) has the molecular formula C96H120N6+6 and a molecular weight of 1368.12 g/mol. Its IUPAC name is 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium
• PubChem CID: 161252485
• Molecular Formula: C96H120N6+6
• Molecular Weight: 1368.12 g/mol
• Exact Mass: 1367.02
• IUPAC Name: 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium
• SMILES: Cc1ccccc1-c1cc(C(C)C)c(C)c[n+]1C.Cc1ccccc1-c1cc(C(C)C)cc[n+]1C.Cc1ccccc1-c1cc(C)c(C(C)C)c[n+]1C.Cc1ccccc1-c1ccc(C(C)C)c[n+]1C.[2H]c1c([2H])c(-c2ccccc2C)[n+](C)c([2H])c1C(C)C.[2H]c1c([2H])c([2H])c(-c2c([2H])c(C)c([2H])c([2H])[n+]2C)c(C)c1[2H]
• InChI: InChI=1S/2C17H22N.3C16H20N.C14H16N/c1-12(2)16-10-17(18(5)11-14(16)4)15-9-7-6-8-13(15)3;1-12(2)16-11-18(5)17(10-14(16)4)15-9-7-6-8-13(15)3;1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;2*1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3;1-11-8-9-15(3)14(10-11)13-7-5-4-6-12(13)2/h2*6-12H,1-5H3;3*5-12H,1-4H3;4-10H,1-3H3/q6*+1/i;;;9D,10D,11D;;4D,5D,6D,7D,8D,9D,10D
• InChIKey: LWKMRCBRWGRGJQ-PQXRLOMTSA-N
• XLogP: 21.46
• TPSA: 23.28 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1368.12
LogP ≤ 5	21.46
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 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium?

The IUPAC name of 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium (CID 161252485) is 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium.

What is the SMILES notation for 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium?

The canonical SMILES for 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium is Cc1ccccc1-c1cc(C(C)C)c(C)c[n+]1C.Cc1ccccc1-c1cc(C(C)C)cc[n+]1C.Cc1ccccc1-c1cc(C)c(C(C)C)c[n+]1C.Cc1ccccc1-c1ccc(C(C)C)c[n+]1C.[2H]c1c([2H])c(-c2ccccc2C)[n+](C)c([2H])c1C(C)C.[2H]c1c([2H])c([2H])c(-c2c([2H])c(C)c([2H])c([2H])[n+]2C)c(C)c1[2H].

What is the InChIKey of 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium?

The InChIKey is LWKMRCBRWGRGJQ-PQXRLOMTSA-N. The full InChI is InChI=1S/2C17H22N.3C16H20N.C14H16N/c1-12(2)16-10-17(18(5)11-14(16)4)15-9-7-6-8-13(15)3;1-12(2)16-11-18(5)17(10-14(16)4)15-9-7-6-8-13(15)3;1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;2*1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3;1-11-8-9-15(3)14(10-11)13-7-5-4-6-12(13)2/h2*6-12H,1-5H3;3*5-12H,1-4H3;4-10H,1-3H3/q6*+1/i;;;9D,10D,11D;;4D,5D,6D,7D,8D,9D,10D.

What are the key properties of 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium?

1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium has a molecular weight of 1368.12 g/mol, XLogP of 21.46, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 161252485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).