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

C29H22Br2N2O — CID 71726680

IUPAC1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
SMILESBrc1ccccc1C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21.[Br-]
InChIInChI=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
InChIKeyYEJPJVWXXCGNSB-UHFFFAOYSA-M
MW574.32 g/mol
LogP4.21
Rot. Bonds5

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 Name1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
PubChem CID71726680
Molecular FormulaC29H22Br2N2O
Molecular Weight574.32 g/mol
Exact Mass572.01
IUPAC Name1-[(2-bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
SMILESBrc1ccccc1C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21.[Br-]
InChIInChI=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
InChIKeyYEJPJVWXXCGNSB-UHFFFAOYSA-M
XLogP4.21
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.32
LogP ≤ 54.21
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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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).