1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one

C19H24NO+ — CID 59546734

IUPAC1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(-c2ccc(C(=O)C(C)(C)C)c[n+]2C)c(C)c1
InChIInChI=1S/C19H24NO/c1-13-7-9-16(14(2)11-13)17-10-8-15(12-20(17)6)18(21)19(3,4)5/h7-12H,1-6H3/q+1
InChIKeyKLZSHJCMGKKLSQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.02
Rot. Bonds2

About 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one

1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 59546734) has the molecular formula C19H24NO+ and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one
PubChem CID59546734
Molecular FormulaC19H24NO+
Molecular Weight282.41 g/mol
Exact Mass282.19
IUPAC Name1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(-c2ccc(C(=O)C(C)(C)C)c[n+]2C)c(C)c1
InChIInChI=1S/C19H24NO/c1-13-7-9-16(14(2)11-13)17-10-8-15(12-20(17)6)18(21)19(3,4)5/h7-12H,1-6H3/q+1
InChIKeyKLZSHJCMGKKLSQ-UHFFFAOYSA-N
XLogP4.02
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
2-(4-tert-butyl-2-methylphenyl)-4-(2,4-dimethylphenyl)-1,5-dimethylpyridin-1-ium
CID 167357480
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
2-(2,4-dimethylphenyl)-1-methyl-4,5-bis(2-methylbutan-2-yl)pyridin-1-ium
CID 153461096
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047
2-[3-(2,4-dimethylphenyl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
CID 140944352
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672
3-(2,4-dimethylphenyl)-4-hydroxybenzoic acid
CID 82293341

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one (CID 59546734) is 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one is Cc1ccc(-c2ccc(C(=O)C(C)(C)C)c[n+]2C)c(C)c1.
What is the InChIKey of 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KLZSHJCMGKKLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO/c1-13-7-9-16(14(2)11-13)17-10-8-15(12-20(17)6)18(21)19(3,4)5/h7-12H,1-6H3/q+1.
What are the key properties of 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one?
1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 282.41 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59546734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).