1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide

C33H29BrN2O2 — CID 46185911

IUPAC1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1cc[n+](CC(=O)c2ccc(Cc3ccccc3)cc2)c1)c1ccc(Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C33H29N2O2.BrH/c36-32(30-15-11-28(12-16-30)21-26-7-3-1-4-8-26)23-34-19-20-35(25-34)24-33(37)31-17-13-29(14-18-31)22-27-9-5-2-6-10-27;/h1-20,25H,21-24H2;1H/q+1;/p-1
InChIKeySHWPBLSSYUZQOH-UHFFFAOYSA-M
MW565.51 g/mol
LogP2.73
Rot. Bonds10

About 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide

1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide (PubChem CID 46185911) has the molecular formula C33H29BrN2O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide
PubChem CID46185911
Molecular FormulaC33H29BrN2O2
Molecular Weight565.51 g/mol
Exact Mass564.14
IUPAC Name1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1cc[n+](CC(=O)c2ccc(Cc3ccccc3)cc2)c1)c1ccc(Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C33H29N2O2.BrH/c36-32(30-15-11-28(12-16-30)21-26-7-3-1-4-8-26)23-34-19-20-35(25-34)24-33(37)31-17-13-29(14-18-31)22-27-9-5-2-6-10-27;/h1-20,25H,21-24H2;1H/q+1;/p-1
InChIKeySHWPBLSSYUZQOH-UHFFFAOYSA-M
XLogP2.73
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-Imidazol-1-yl)-1-(4-(2-phenylethyl)phenyl)ethanone
CID 52758
2-(1H-Imidazol-1-yl)-1-(2-naphthalenyl)ethanone
CID 51200
2-(1H-Imidazol-1-yl)-1-phenylethanone
CID 32235
1-(1,1'-Biphenyl)-4-yl-2-(1H-imidazol-1-yl)ethanone
CID 51709
Ethanone, 1-(4-cyclohexylphenyl)-2-(1H-imidazol-1-yl)-
CID 3057014
1-(1h-Imidazol-1-Yl)-4,4-Diphenylbutan-2-One
CID 58580486
Nafimidone monohydrochloride
CID 51199
Propiophenone, 3-(1-imidazolyl)-2-methyl-4'-phenyl-
CID 3057080
(3,4-Dimethylphenyl)-(1-methylimidazol-2-yl)methanone
CID 3264798
1,3-Bis-(2-oxo-2-phenyl-ethyl)-3H-imidazol-1-ium
CID 10385378
1-[4-(4-Bromophenyl)phenyl]-2-imidazol-1-ylethanone
CID 49779466
Ethanone, 1-(9H-fluoren-2-yl)-2-(1H-imidazol-1-yl)-
CID 57350

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide (CID 46185911) is 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide is O=C(Cn1cc[n+](CC(=O)c2ccc(Cc3ccccc3)cc2)c1)c1ccc(Cc2ccccc2)cc1.[Br-].
What is the InChIKey of 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is SHWPBLSSYUZQOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29N2O2.BrH/c36-32(30-15-11-28(12-16-30)21-26-7-3-1-4-8-26)23-34-19-20-35(25-34)24-33(37)31-17-13-29(14-18-31)22-27-9-5-2-6-10-27;/h1-20,25H,21-24H2;1H/q+1;/p-1.
What are the key properties of 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide?
1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 565.51 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)-2-[3-[2-(4-benzylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 46185911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).