2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium

C73H98N4+4 — CID 158801824

About 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium

2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium (PubChem CID 158801824) has the molecular formula C73H98N4+4 and a molecular weight of 1031.61 g/mol. Its IUPAC name is 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium
• PubChem CID: 158801824
• Molecular Formula: C73H98N4+4
• Molecular Weight: 1031.61 g/mol
• Exact Mass: 1030.78
• IUPAC Name: 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium
• SMILES: CCC(C)c1ccc(-c2ccc(C)c[n+]2C)c(C)c1.Cc1ccc(-c2ccc(C(C)(C)C)cc2C)[n+](C)c1.Cc1ccc(-c2ccc(CC(C)(C)C)cc2C)[n+](C)c1.Cc1ccc(-c2ccc(CC(C)C)cc2C)[n+](C)c1
• InChI: InChI=1S/C19H26N.3C18H24N/c1-14-7-10-18(20(6)13-14)17-9-8-16(11-15(17)2)12-19(3,4)5;1-13-7-10-17(19(6)12-13)16-9-8-15(11-14(16)2)18(3,4)5;1-13(2)10-16-7-8-17(15(4)11-16)18-9-6-14(3)12-19(18)5;1-6-14(3)16-8-9-17(15(4)11-16)18-10-7-13(2)12-19(18)5/h7-11,13H,12H2,1-6H3;7-12H,1-6H3;6-9,11-13H,10H2,1-5H3;7-12,14H,6H2,1-5H3/q4*+1
• InChIKey: JVGNMXYIDSCXER-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 15.52 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.61
LogP ≤ 5	16.78
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 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium?

The IUPAC name of 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium (CID 158801824) is 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium.

What is the SMILES notation for 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium?

The canonical SMILES for 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium is CCC(C)c1ccc(-c2ccc(C)c[n+]2C)c(C)c1.Cc1ccc(-c2ccc(C(C)(C)C)cc2C)[n+](C)c1.Cc1ccc(-c2ccc(CC(C)(C)C)cc2C)[n+](C)c1.Cc1ccc(-c2ccc(CC(C)C)cc2C)[n+](C)c1.

What is the InChIKey of 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium?

The InChIKey is JVGNMXYIDSCXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N.3C18H24N/c1-14-7-10-18(20(6)13-14)17-9-8-16(11-15(17)2)12-19(3,4)5;1-13-7-10-17(19(6)12-13)16-9-8-15(11-14(16)2)18(3,4)5;1-13(2)10-16-7-8-17(15(4)11-16)18-9-6-14(3)12-19(18)5;1-6-14(3)16-8-9-17(15(4)11-16)18-10-7-13(2)12-19(18)5/h7-11,13H,12H2,1-6H3;7-12H,1-6H3;6-9,11-13H,10H2,1-5H3;7-12,14H,6H2,1-5H3/q4*+1.

What are the key properties of 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium?

2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium has a molecular weight of 1031.61 g/mol, XLogP of 16.78, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 158801824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).