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

C24H28N+ — CID 167357881

IUPAC2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
SMILESCc1cc(-c2ccc(C(C)(C)C)cc2C)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C24H28N/c1-17-14-20(24(3,4)5)12-13-21(17)23-15-18(2)22(16-25(23)6)19-10-8-7-9-11-19/h7-16H,1-6H3/q+1
InChIKeyJOTANPPEJOVIPD-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.76
Rot. Bonds2

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

2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium (PubChem CID 167357881) has the molecular formula C24H28N+ and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
PubChem CID167357881
Molecular FormulaC24H28N+
Molecular Weight330.50 g/mol
Exact Mass330.22
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
SMILESCc1cc(-c2ccc(C(C)(C)C)cc2C)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C24H28N/c1-17-14-20(24(3,4)5)12-13-21(17)23-15-18(2)22(16-25(23)6)19-10-8-7-9-11-19/h7-16H,1-6H3/q+1
InChIKeyJOTANPPEJOVIPD-UHFFFAOYSA-N
XLogP5.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.76
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)-1,5-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-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium
CID 155629307
2-(4-tert-butyl-2-methylphenyl)-4-(2,4-dimethylphenyl)-1,5-dimethylpyridin-1-ium
CID 167357480
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(9,9,10,10-tetramethylanthracen-2-yl)pyridin-1-ium
CID 140869290
2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
CID 167357583
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159633910
1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium
CID 164527844
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium (CID 167357881) is 2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium is Cc1cc(-c2ccc(C(C)(C)C)cc2C)[n+](C)cc1-c1ccccc1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium?
The InChIKey is JOTANPPEJOVIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N/c1-17-14-20(24(3,4)5)12-13-21(17)23-15-18(2)22(16-25(23)6)19-10-8-7-9-11-19/h7-16H,1-6H3/q+1.
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium?
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium has a molecular weight of 330.50 g/mol, XLogP of 5.76, 2 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-dimethyl-5-phenylpyridin-1-ium is sourced from PubChem (CID 167357881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).