2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium

C26H38N+ — CID 167357583

IUPAC2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C)c(C(C)(C)C2CCCC2)c[n+]1C
InChIInChI=1S/C26H38N/c1-18-15-21(25(3,4)5)13-14-22(18)24-16-19(2)23(17-27(24)8)26(6,7)20-11-9-10-12-20/h13-17,20H,9-12H2,1-8H3/q+1
InChIKeyBTKHWKMHXUKTBY-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.56
Rot. Bonds3

About 2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium

2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium (PubChem CID 167357583) has the molecular formula C26H38N+ and a molecular weight of 364.60 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
PubChem CID167357583
Molecular FormulaC26H38N+
Molecular Weight364.60 g/mol
Exact Mass364.30
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C)c(C(C)(C)C2CCCC2)c[n+]1C
InChIInChI=1S/C26H38N/c1-18-15-21(25(3,4)5)13-14-22(18)24-16-19(2)23(17-27(24)8)26(6,7)20-11-9-10-12-20/h13-17,20H,9-12H2,1-8H3/q+1
InChIKeyBTKHWKMHXUKTBY-UHFFFAOYSA-N
XLogP6.56
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
CID 167358217
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
2-[6-(4-tert-butyl-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357509
2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357882
2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium
CID 167357731
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-[4-(2-cyclopentylpropan-2-yl)-2-methylphenyl]-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357626
2-(4-tert-butyl-2-methylphenyl)-4-(2,4-dimethylphenyl)-1,5-dimethylpyridin-1-ium
CID 167357480
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
[2-(5-tert-butyl-2-methylphenyl)-5-cyclopentyl-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 160731296
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium (CID 167357583) is 2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium is Cc1cc(C(C)(C)C)ccc1-c1cc(C)c(C(C)(C)C2CCCC2)c[n+]1C.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium?
The InChIKey is BTKHWKMHXUKTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N/c1-18-15-21(25(3,4)5)13-14-22(18)24-16-19(2)23(17-27(24)8)26(6,7)20-11-9-10-12-20/h13-17,20H,9-12H2,1-8H3/q+1.
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium?
2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium has a molecular weight of 364.60 g/mol, XLogP of 6.56, 3 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)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 167357583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).