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

C18H24N+ — CID 123976026

IUPAC2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2ccc(C(C)(C)C)cc2C)[n+](C)c1
InChIInChI=1S/C18H24N/c1-13-7-10-17(19(6)12-13)16-9-8-15(11-14(16)2)18(3,4)5/h7-12H,1-6H3/q+1
InChIKeyXRHMNWMVCLDRAE-UHFFFAOYSA-N
MW254.40 g/mol
LogP4.09
Rot. Bonds1

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

2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium (PubChem CID 123976026) has the molecular formula C18H24N+ and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
PubChem CID123976026
Molecular FormulaC18H24N+
Molecular Weight254.40 g/mol
Exact Mass254.19
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2ccc(C(C)(C)C)cc2C)[n+](C)c1
InChIInChI=1S/C18H24N/c1-13-7-10-17(19(6)12-13)16-9-8-15(11-14(16)2)18(3,4)5/h7-12H,1-6H3/q+1
InChIKeyXRHMNWMVCLDRAE-UHFFFAOYSA-N
XLogP4.09
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 54.09
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

2-(4-tert-butyl-2-methylphenyl)-4-(2,4-dimethylphenyl)-1,5-dimethylpyridin-1-ium
CID 167357480
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium
CID 167365808
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium (CID 123976026) is 2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium is Cc1ccc(-c2ccc(C(C)(C)C)cc2C)[n+](C)c1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium?
The InChIKey is XRHMNWMVCLDRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N/c1-13-7-10-17(19(6)12-13)16-9-8-15(11-14(16)2)18(3,4)5/h7-12H,1-6H3/q+1.
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium?
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium has a molecular weight of 254.40 g/mol, XLogP of 4.09, 1 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)-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 123976026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).