5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium

C21H30N+ — CID 167365769

IUPAC5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium
SMILESCCC(C)c1ccc(-c2cc(C(C)(C)C)ccc2C)[n+](C)c1
InChIInChI=1S/C21H30N/c1-8-15(2)17-10-12-20(22(7)14-17)19-13-18(21(4,5)6)11-9-16(19)3/h9-15H,8H2,1-7H3/q+1
InChIKeyLPLGJTXECSRIJA-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.30
Rot. Bonds3

About 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium

5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium (PubChem CID 167365769) has the molecular formula C21H30N+ and a molecular weight of 296.48 g/mol. Its IUPAC name is 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium
PubChem CID167365769
Molecular FormulaC21H30N+
Molecular Weight296.48 g/mol
Exact Mass296.24
IUPAC Name5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium
SMILESCCC(C)c1ccc(-c2cc(C(C)(C)C)ccc2C)[n+](C)c1
InChIInChI=1S/C21H30N/c1-8-15(2)17-10-12-20(22(7)14-17)19-13-18(21(4,5)6)11-9-16(19)3/h9-15H,8H2,1-7H3/q+1
InChIKeyLPLGJTXECSRIJA-UHFFFAOYSA-N
XLogP5.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.30
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-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
2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
CID 167365541
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 172534721
[4-tert-butyl-6-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 157377199
1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium
CID 167365808
[4-tert-butyl-6-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane;[4-tert-butyl-6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane;[4-tert-butyl-1-methyl-6-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium-3-yl]-trimethylgermane;[4-tert-butyl-1-methyl-6-(2-methyl-5-pentan-3-ylphenyl)pyridin-1-ium-3-yl]-trimethylgermane
CID 159208889
[2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium-4-yl]-trimethylsilane;[2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium-4-yl]-trimethylsilane;trimethyl-[1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-5-(2-methylpropyl)pyridin-1-ium-4-yl]silane;trimethyl-[1-methyl-2-(2-methyl-5-pentan-3-ylphenyl)-5-(2-methylpropyl)pyridin-1-ium-4-yl]silane
CID 158210979
1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium
CID 167358015
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
[2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium-4-yl]-trimethylsilane;[2-(2,5-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium-4-yl]-trimethylsilane;trimethyl-[1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-5-propan-2-ylpyridin-1-ium-4-yl]silane;trimethyl-[1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-5-propan-2-ylpyridin-1-ium-4-yl]silane
CID 158592856
1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium?
The IUPAC name of 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium (CID 167365769) is 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium?
The canonical SMILES for 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium is CCC(C)c1ccc(-c2cc(C(C)(C)C)ccc2C)[n+](C)c1.
What is the InChIKey of 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium?
The InChIKey is LPLGJTXECSRIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N/c1-8-15(2)17-10-12-20(22(7)14-17)19-13-18(21(4,5)6)11-9-16(19)3/h9-15H,8H2,1-7H3/q+1.
What are the key properties of 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium?
5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium has a molecular weight of 296.48 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 167365769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).