2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone

C28H23N2O+ — CID 51056529

IUPAC2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone
SMILESO=C(Cn1c[n+](Cc2ccccc2)c2ccccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H23N2O/c31-28(25-17-15-24(16-18-25)23-11-5-2-6-12-23)20-30-21-29(19-22-9-3-1-4-10-22)26-13-7-8-14-27(26)30/h1-18,21H,19-20H2/q+1
InChIKeyRZQDVDKIPUBUIX-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.53
Rot. Bonds6

About 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone

2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone (PubChem CID 51056529) has the molecular formula C28H23N2O+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone
PubChem CID51056529
Molecular FormulaC28H23N2O+
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone
SMILESO=C(Cn1c[n+](Cc2ccccc2)c2ccccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H23N2O/c31-28(25-17-15-24(16-18-25)23-11-5-2-6-12-23)20-30-21-29(19-22-9-3-1-4-10-22)26-13-7-8-14-27(26)30/h1-18,21H,19-20H2/q+1
InChIKeyRZQDVDKIPUBUIX-UHFFFAOYSA-N
XLogP5.53
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone (CID 51056529) is 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone is O=C(Cn1c[n+](Cc2ccccc2)c2ccccc21)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone?
The InChIKey is RZQDVDKIPUBUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2O/c31-28(25-17-15-24(16-18-25)23-11-5-2-6-12-23)20-30-21-29(19-22-9-3-1-4-10-22)26-13-7-8-14-27(26)30/h1-18,21H,19-20H2/q+1.
What are the key properties of 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone?
2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone has a molecular weight of 403.51 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 51056529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).