2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone

C17H20NO+ — CID 4203223

IUPAC2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)C[n+]2ccccc2C)c(C)c1
InChIInChI=1S/C17H20NO/c1-12-9-13(2)17(14(3)10-12)16(19)11-18-8-6-5-7-15(18)4/h5-10H,11H2,1-4H3/q+1
InChIKeyXKYPNLNECAHAQV-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.09
Rot. Bonds3

About 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone

2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 4203223) has the molecular formula C17H20NO+ and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID4203223
Molecular FormulaC17H20NO+
Molecular Weight254.35 g/mol
Exact Mass254.15
IUPAC Name2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)C[n+]2ccccc2C)c(C)c1
InChIInChI=1S/C17H20NO/c1-12-9-13(2)17(14(3)10-12)16(19)11-18-8-6-5-7-15(18)4/h5-10H,11H2,1-4H3/q+1
InChIKeyXKYPNLNECAHAQV-UHFFFAOYSA-N
XLogP3.09
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.09
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

1-(2,4-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 4150720
1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717665
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone
CID 87591158
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one
CID 87271110
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
4-(2-methylpyridin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 8717688
2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112216

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (CID 4203223) is 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)C[n+]2ccccc2C)c(C)c1.
What is the InChIKey of 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is XKYPNLNECAHAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO/c1-12-9-13(2)17(14(3)10-12)16(19)11-18-8-6-5-7-15(18)4/h5-10H,11H2,1-4H3/q+1.
What are the key properties of 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 254.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 4203223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).