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

C67H86N4+4 — CID 160557022

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

5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 160557022) has the molecular formula C67H86N4+4 and a molecular weight of 959.53 g/mol. Its IUPAC name is 5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 160557022
• Molecular Formula: C67H86N4+4
• Molecular Weight: 959.53 g/mol
• Exact Mass: 958.76
• IUPAC Name: 5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: CCc1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])(C)C([2H])([2H])[2H]
• InChI: InChI=1S/3C17H22N.C16H20N/c2*1-12(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;1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h3*6-12H,1-5H3;6-11H,5H2,1-4H3/q4*+1/i1D3,4D3,12D;4D3,12D;12D
• InChIKey: PQTRYKZCWRNMQC-RICBMCODSA-N
• XLogP: 15.11
• TPSA: 15.52 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.53
LogP ≤ 5	15.11
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-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 160557022) is 5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium.

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

The canonical SMILES for 5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium is CCc1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])(C)C([2H])([2H])[2H].

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

The InChIKey is PQTRYKZCWRNMQC-RICBMCODSA-N. The full InChI is InChI=1S/3C17H22N.C16H20N/c2*1-12(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;1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h3*6-12H,1-5H3;6-11H,5H2,1-4H3/q4*+1/i1D3,4D3,12D;4D3,12D;12D;.

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

5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 959.53 g/mol, XLogP of 15.11, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 160557022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).