1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide

C29H22Br2N2O — CID 71726680

About 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide

1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide (PubChem CID 71726680) has the molecular formula C29H22Br2N2O and a molecular weight of 574.32 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide.

Molecular Properties

• Compound Name: 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
• PubChem CID: 71726680
• Molecular Formula: C29H22Br2N2O
• Molecular Weight: 574.32 g/mol
• Exact Mass: 572.01
• IUPAC Name: 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
• SMILES: Brc1ccccc1C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21.[Br-]
• InChI: InChI=1S/C29H22BrN2O.BrH/c30-25-14-6-4-12-22(25)18-31-20-32(27-16-8-7-15-26(27)31)19-24-23-13-5-9-17-28(23)33-29(24)21-10-2-1-3-11-21;/h1-17,20H,18-19H2;1H/q+1;/p-1
• InChIKey: YEJPJVWXXCGNSB-UHFFFAOYSA-M
• XLogP: 4.21
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.32
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide?

The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide (CID 71726680) is 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide.

What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide?

The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide is Brc1ccccc1C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21.[Br-].

What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide?

The InChIKey is YEJPJVWXXCGNSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H22BrN2O.BrH/c30-25-14-6-4-12-22(25)18-31-20-32(27-16-8-7-15-26(27)31)19-24-23-13-5-9-17-28(23)33-29(24)21-10-2-1-3-11-21;/h1-17,20H,18-19H2;1H/q+1;/p-1.

What are the key properties of 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide?

1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide has a molecular weight of 574.32 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide is sourced from PubChem (CID 71726680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).