1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride

C14H17ClN2O — CID 87585016

IUPAC1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride
SMILESCc1c(C)[n+](C)cn1CC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C14H17N2O.ClH/c1-11-12(2)16(10-15(11)3)9-14(17)13-7-5-4-6-8-13;/h4-8,10H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyFODIIWYWISQGDF-UHFFFAOYSA-M
MW264.76 g/mol
LogP-1.18
Rot. Bonds3

About 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride

1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride (PubChem CID 87585016) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride
PubChem CID87585016
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride
SMILESCc1c(C)[n+](C)cn1CC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C14H17N2O.ClH/c1-11-12(2)16(10-15(11)3)9-14(17)13-7-5-4-6-8-13;/h4-8,10H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyFODIIWYWISQGDF-UHFFFAOYSA-M
XLogP-1.18
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 5-1.18
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-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87585051
3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 164624569
2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone
CID 804713
trimethyl(phenacyl)azanium chloride
CID 10443212
2-(2-benzoylimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 11266682
1-phenyl-2-(2-phenylimidazol-1-yl)ethanone
CID 61069382
2-(4-methylimidazo[4,5-c]pyridin-1-yl)-1-phenylethanone
CID 57097351
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 26723132
1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-2-one
CID 3802743
1-phenacylpyrrole-2-carboxylic acid
CID 58406327
1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 164627397

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride?
The IUPAC name of 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride (CID 87585016) is 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride.
What is the SMILES notation for 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride?
The canonical SMILES for 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride is Cc1c(C)[n+](C)cn1CC(=O)c1ccccc1.[Cl-].
What is the InChIKey of 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride?
The InChIKey is FODIIWYWISQGDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N2O.ClH/c1-11-12(2)16(10-15(11)3)9-14(17)13-7-5-4-6-8-13;/h4-8,10H,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride?
1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride has a molecular weight of 264.76 g/mol, XLogP of -1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride is sourced from PubChem (CID 87585016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).