2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone

C14H17N2O+ — CID 26723132

IUPAC2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc[n+](C)c2C)cc1
InChIInChI=1S/C14H17N2O/c1-11-4-6-13(7-5-11)14(17)10-16-9-8-15(3)12(16)2/h4-9H,10H2,1-3H3/q+1
InChIKeyPXILLBFIZLNKTK-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.81
Rot. Bonds3

About 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone

2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone (PubChem CID 26723132) has the molecular formula C14H17N2O+ and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
PubChem CID26723132
Molecular FormulaC14H17N2O+
Molecular Weight229.30 g/mol
Exact Mass229.13
IUPAC Name2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc[n+](C)c2C)cc1
InChIInChI=1S/C14H17N2O/c1-11-4-6-13(7-5-11)14(17)10-16-9-8-15(3)12(16)2/h4-9H,10H2,1-3H3/q+1
InChIKeyPXILLBFIZLNKTK-UHFFFAOYSA-N
XLogP1.81
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone
CID 87584773
1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride
CID 87585429
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87585051
1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-2-one
CID 3802743
1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone
CID 21079086
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699
2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide
CID 87366943
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]-2H-imidazol-1-yl]ethanone;hydrobromide
CID 173199117
ethane;1-(4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 156853457
2-(2-benzoylimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 11266682

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone (CID 26723132) is 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cn2cc[n+](C)c2C)cc1.
What is the InChIKey of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is PXILLBFIZLNKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O/c1-11-4-6-13(7-5-11)14(17)10-16-9-8-15(3)12(16)2/h4-9H,10H2,1-3H3/q+1.
What are the key properties of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone?
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 229.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 26723132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).