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

C29H23BrN2O — CID 71510176

IUPAC1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide
SMILES[Br-].c1ccc(C[n+]2cn(C(c3ccccc3)c3cc4ccccc4o3)c3ccccc32)cc1
InChIInChI=1S/C29H23N2O.BrH/c1-3-11-22(12-4-1)20-30-21-31(26-17-9-8-16-25(26)30)29(23-13-5-2-6-14-23)28-19-24-15-7-10-18-27(24)32-28;/h1-19,21,29H,20H2;1H/q+1;/p-1
InChIKeyVRRQFNODITWMFE-UHFFFAOYSA-M
MW495.42 g/mol
LogP3.37
Rot. Bonds5

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

1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide (PubChem CID 71510176) has the molecular formula C29H23BrN2O and a molecular weight of 495.42 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide
PubChem CID71510176
Molecular FormulaC29H23BrN2O
Molecular Weight495.42 g/mol
Exact Mass494.10
IUPAC Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide
SMILES[Br-].c1ccc(C[n+]2cn(C(c3ccccc3)c3cc4ccccc4o3)c3ccccc32)cc1
InChIInChI=1S/C29H23N2O.BrH/c1-3-11-22(12-4-1)20-30-21-31(26-17-9-8-16-25(26)30)29(23-13-5-2-6-14-23)28-19-24-15-7-10-18-27(24)32-28;/h1-19,21,29H,20H2;1H/q+1;/p-1
InChIKeyVRRQFNODITWMFE-UHFFFAOYSA-M
XLogP3.37
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 53.37
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-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide?
The IUPAC name of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide (CID 71510176) is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide.
What is the SMILES notation for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide?
The canonical SMILES for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide is [Br-].c1ccc(C[n+]2cn(C(c3ccccc3)c3cc4ccccc4o3)c3ccccc32)cc1.
What is the InChIKey of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide?
The InChIKey is VRRQFNODITWMFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H23N2O.BrH/c1-3-11-22(12-4-1)20-30-21-31(26-17-9-8-16-25(26)30)29(23-13-5-2-6-14-23)28-19-24-15-7-10-18-27(24)32-28;/h1-19,21,29H,20H2;1H/q+1;/p-1.
What are the key properties of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide?
1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide has a molecular weight of 495.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylbenzimidazol-3-ium bromide is sourced from PubChem (CID 71510176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).