2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium

C79H108N4+4 — CID 158093565

IUPAC2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium
SMILESCCC(CC)c1ccc(-c2cc(C)c(C)c[n+]2C)c(C)c1.Cc1cc(-c2ccc(C(C)(C)C)cc2C)[n+](C)cc1C.Cc1cc(-c2ccc(C3CCCC3)cc2C)[n+](C)cc1C.Cc1cc(-c2ccc(CC(C)(C)C)cc2C)[n+](C)cc1C
InChIInChI=1S/C20H26N.2C20H28N.C19H26N/c1-14-12-20(21(4)13-16(14)3)19-10-9-18(11-15(19)2)17-7-5-6-8-17;1-14-11-19(21(7)13-16(14)3)18-9-8-17(10-15(18)2)12-20(4,5)6;1-7-17(8-2)18-9-10-19(15(4)11-18)20-12-14(3)16(5)13-21(20)6;1-13-11-18(20(7)12-15(13)3)17-9-8-16(10-14(17)2)19(4,5)6/h9-13,17H,5-8H2,1-4H3;8-11,13H,12H2,1-7H3;9-13,17H,7-8H2,1-6H3;8-12H,1-7H3/q4*+1
InChIKeyHSVCWHAGNMHFCK-UHFFFAOYSA-N
MW1113.76 g/mol
LogP18.86
Rot. Bonds9

About 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium

2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium (PubChem CID 158093565) has the molecular formula C79H108N4+4 and a molecular weight of 1113.76 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium
PubChem CID158093565
Molecular FormulaC79H108N4+4
Molecular Weight1113.76 g/mol
Exact Mass1112.86
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium
SMILESCCC(CC)c1ccc(-c2cc(C)c(C)c[n+]2C)c(C)c1.Cc1cc(-c2ccc(C(C)(C)C)cc2C)[n+](C)cc1C.Cc1cc(-c2ccc(C3CCCC3)cc2C)[n+](C)cc1C.Cc1cc(-c2ccc(CC(C)(C)C)cc2C)[n+](C)cc1C
InChIInChI=1S/C20H26N.2C20H28N.C19H26N/c1-14-12-20(21(4)13-16(14)3)19-10-9-18(11-15(19)2)17-7-5-6-8-17;1-14-11-19(21(7)13-16(14)3)18-9-8-17(10-15(18)2)12-20(4,5)6;1-7-17(8-2)18-9-10-19(15(4)11-18)20-12-14(3)16(5)13-21(20)6;1-13-11-18(20(7)12-15(13)3)17-9-8-16(10-14(17)2)19(4,5)6/h9-13,17H,5-8H2,1-4H3;8-11,13H,12H2,1-7H3;9-13,17H,7-8H2,1-6H3;8-12H,1-7H3/q4*+1
InChIKeyHSVCWHAGNMHFCK-UHFFFAOYSA-N
XLogP18.86
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.76
LogP ≤ 518.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium with MolForge

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Related Compounds

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
4-cyclopentyl-1-methyl-2-(2-methyl-5-pentan-3-ylphenyl)pyridin-1-ium
CID 161280158
2-(5-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium
CID 167365538
2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 123552926
5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
CID 167358217
[6-(5-tert-butyl-2-methylphenyl)-4-(cyclopentylmethyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane;[4-(cyclopentylmethyl)-6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane;[4-(cyclopentylmethyl)-1-methyl-6-(2-methyl-5-pentan-3-ylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;[4-(cyclopentylmethyl)-1-methyl-6-(2-methyl-4-propan-2-ylphenyl)pyridin-1-ium-3-yl]-trimethylsilane
CID 158357389
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
CID 167357583
2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-4-pentan-3-ylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-4-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-pentan-3-ylpyridin-1-ium
CID 159842169
2-(4-tert-butyl-2-methylphenyl)-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357945
4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,5-dimethylpyridin-1-ium;4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;2-(2,4-dimethyl-9H-fluoren-1-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium;4-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 162246194
4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-propan-2-ylphenyl)pyridin-1-ium
CID 162265556

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium (CID 158093565) is 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium is CCC(CC)c1ccc(-c2cc(C)c(C)c[n+]2C)c(C)c1.Cc1cc(-c2ccc(C(C)(C)C)cc2C)[n+](C)cc1C.Cc1cc(-c2ccc(C3CCCC3)cc2C)[n+](C)cc1C.Cc1cc(-c2ccc(CC(C)(C)C)cc2C)[n+](C)cc1C.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium?
The InChIKey is HSVCWHAGNMHFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N.2C20H28N.C19H26N/c1-14-12-20(21(4)13-16(14)3)19-10-9-18(11-15(19)2)17-7-5-6-8-17;1-14-11-19(21(7)13-16(14)3)18-9-8-17(10-15(18)2)12-20(4,5)6;1-7-17(8-2)18-9-10-19(15(4)11-18)20-12-14(3)16(5)13-21(20)6;1-13-11-18(20(7)12-15(13)3)17-9-8-16(10-14(17)2)19(4,5)6/h9-13,17H,5-8H2,1-4H3;8-11,13H,12H2,1-7H3;9-13,17H,7-8H2,1-6H3;8-12H,1-7H3/q4*+1.
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium?
2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium has a molecular weight of 1113.76 g/mol, XLogP of 18.86, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(4-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,4,5-trimethylpyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-pentan-3-ylphenyl)pyridin-1-ium is sourced from PubChem (CID 158093565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).