2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride

C18H17ClN2O — CID 87584554

IUPAC2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
SMILESO=C(Cn1cc[n+](Cc2ccccc2)c1)c1ccccc1.[Cl-]
InChIInChI=1S/C18H17N2O.ClH/c21-18(17-9-5-2-6-10-17)14-20-12-11-19(15-20)13-16-7-3-1-4-8-16;/h1-12,15H,13-14H2;1H/q+1;/p-1
InChIKeyAKOQOVHUVZYOGR-UHFFFAOYSA-M
MW312.80 g/mol
LogP-0.29
Rot. Bonds5

About 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride

2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride (PubChem CID 87584554) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride.

Molecular Properties

Compound Name2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
PubChem CID87584554
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
SMILESO=C(Cn1cc[n+](Cc2ccccc2)c1)c1ccccc1.[Cl-]
InChIInChI=1S/C18H17N2O.ClH/c21-18(17-9-5-2-6-10-17)14-20-12-11-19(15-20)13-16-7-3-1-4-8-16;/h1-12,15H,13-14H2;1H/q+1;/p-1
InChIKeyAKOQOVHUVZYOGR-UHFFFAOYSA-M
XLogP-0.29
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 5-0.29
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-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 46914812
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-(methoxymethyl)imidazol-1-ium
CID 125115319
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide
CID 176657599
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87585051

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride?
The IUPAC name of 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride (CID 87584554) is 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride.
What is the SMILES notation for 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride?
The canonical SMILES for 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride is O=C(Cn1cc[n+](Cc2ccccc2)c1)c1ccccc1.[Cl-].
What is the InChIKey of 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride?
The InChIKey is AKOQOVHUVZYOGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2O.ClH/c21-18(17-9-5-2-6-10-17)14-20-12-11-19(15-20)13-16-7-3-1-4-8-16;/h1-12,15H,13-14H2;1H/q+1;/p-1.
What are the key properties of 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride?
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride has a molecular weight of 312.80 g/mol, XLogP of -0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride is sourced from PubChem (CID 87584554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).