4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C82H116N4+4 — CID 158342319

About 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 158342319) has the molecular formula C82H116N4+4 and a molecular weight of 1160.88 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• PubChem CID: 158342319
• Molecular Formula: C82H116N4+4
• Molecular Weight: 1160.88 g/mol
• Exact Mass: 1159.94
• IUPAC Name: 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• SMILES: CCC(C)(CC)c1c[n+](C)c(-c2ccccc2C)cc1C.CCC(C)(CC)c1ccc(-c2ccc(C)cc2C)[n+](C)c1.Cc1ccc(-c2cc(C(C)(C)C)c(C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(CC)CC)c[n+]2C)c(C)c1
• InChI: InChI=1S/C22H32N.3C20H28N/c1-15-10-11-17(16(2)12-15)20-13-18(21(3,4)5)19(14-23(20)9)22(6,7)8;2*1-7-20(5,8-2)17-10-12-19(21(6)14-17)18-11-9-15(3)13-16(18)4;1-7-20(5,8-2)18-14-21(6)19(13-16(18)4)17-12-10-9-11-15(17)3/h10-14H,1-9H3;3*9-14H,7-8H2,1-6H3/q4*+1/i;3D3
• InChIKey: HPRHROYXEFWMBI-IRRNOYRMSA-N
• XLogP: 20.01
• TPSA: 15.52 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.88
LogP ≤ 5	20.01
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 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 158342319) is 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

What is the SMILES notation for 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The canonical SMILES for 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is CCC(C)(CC)c1c[n+](C)c(-c2ccccc2C)cc1C.CCC(C)(CC)c1ccc(-c2ccc(C)cc2C)[n+](C)c1.Cc1ccc(-c2cc(C(C)(C)C)c(C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(CC)CC)c[n+]2C)c(C)c1.

What is the InChIKey of 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The InChIKey is HPRHROYXEFWMBI-IRRNOYRMSA-N. The full InChI is InChI=1S/C22H32N.3C20H28N/c1-15-10-11-17(16(2)12-15)20-13-18(21(3,4)5)19(14-23(20)9)22(6,7)8;2*1-7-20(5,8-2)17-10-12-19(21(6)14-17)18-11-9-15(3)13-16(18)4;1-7-20(5,8-2)18-14-21(6)19(13-16(18)4)17-12-10-9-11-15(17)3/h10-14H,1-9H3;3*9-14H,7-8H2,1-6H3/q4*+1/i;3D3;;.

What are the key properties of 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1160.88 g/mol, XLogP of 20.01, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 158342319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).