4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium

C25H38N+ — CID 167358284

IUPAC4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C(C)(C)C)c(CC(C)C)c[n+]1C
InChIInChI=1S/C25H38N/c1-17(2)13-19-16-26(10)23(15-22(19)25(7,8)9)21-12-11-20(14-18(21)3)24(4,5)6/h11-12,14-17H,13H2,1-10H3/q+1
InChIKeyKCMIFOGJRLWVGI-UHFFFAOYSA-N
MW352.59 g/mol
LogP6.28
Rot. Bonds3

About 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium

4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium (PubChem CID 167358284) has the molecular formula C25H38N+ and a molecular weight of 352.59 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
PubChem CID167358284
Molecular FormulaC25H38N+
Molecular Weight352.59 g/mol
Exact Mass352.30
IUPAC Name4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C(C)(C)C)c(CC(C)C)c[n+]1C
InChIInChI=1S/C25H38N/c1-17(2)13-19-16-26(10)23(15-22(19)25(7,8)9)21-12-11-20(14-18(21)3)24(4,5)6/h11-12,14-17H,13H2,1-10H3/q+1
InChIKeyKCMIFOGJRLWVGI-UHFFFAOYSA-N
XLogP6.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 56.28
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)-1-methyl-5-(2-methylpropyl)pyridin-1-ium-4-yl]-trimethylgermane
CID 157263420
2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 153461119
[4-tert-butyl-1-methyl-6-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 159368810
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-[6-(4-tert-butyl-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357509
[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
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-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 159726150
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium
CID 123730706

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium?
The IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium (CID 167358284) is 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium?
The canonical SMILES for 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium is Cc1cc(C(C)(C)C)ccc1-c1cc(C(C)(C)C)c(CC(C)C)c[n+]1C.
What is the InChIKey of 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium?
The InChIKey is KCMIFOGJRLWVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N/c1-17(2)13-19-16-26(10)23(15-22(19)25(7,8)9)21-12-11-20(14-18(21)3)24(4,5)6/h11-12,14-17H,13H2,1-10H3/q+1.
What are the key properties of 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium?
4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium has a molecular weight of 352.59 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium is sourced from PubChem (CID 167358284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).