2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride

C18H17ClN2O — CID 87921094

IUPAC2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride
SMILESO=C(C[n+]1cc[nH]c1Cc1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C18H16N2O.ClH/c21-17(16-9-5-2-6-10-16)14-20-12-11-19-18(20)13-15-7-3-1-4-8-15;/h1-12H,13-14H2;1H
InChIKeyWXQGXABTKPQOBV-UHFFFAOYSA-N
MW312.80 g/mol
LogP-0.22
Rot. Bonds5

About 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride

2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride (PubChem CID 87921094) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride.

Molecular Properties

Compound Name2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride
PubChem CID87921094
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride
SMILESO=C(C[n+]1cc[nH]c1Cc1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C18H16N2O.ClH/c21-17(16-9-5-2-6-10-16)14-20-12-11-19-18(20)13-15-7-3-1-4-8-15;/h1-12H,13-14H2;1H
InChIKeyWXQGXABTKPQOBV-UHFFFAOYSA-N
XLogP-0.22
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone
CID 87884288
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 12747341
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone
CID 87921184
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698
2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate
CID 161347563
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide
CID 71675343

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride?
The IUPAC name of 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride (CID 87921094) is 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride.
What is the SMILES notation for 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride?
The canonical SMILES for 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride is O=C(C[n+]1cc[nH]c1Cc1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride?
The InChIKey is WXQGXABTKPQOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O.ClH/c21-17(16-9-5-2-6-10-16)14-20-12-11-19-18(20)13-15-7-3-1-4-8-15;/h1-12H,13-14H2;1H.
What are the key properties of 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride?
2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride has a molecular weight of 312.80 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride is sourced from PubChem (CID 87921094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).