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

C30H23BrN2O2 — CID 71509890

IUPAC2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C30H23N2O2.BrH/c33-27(22-11-3-1-4-12-22)20-31-21-32(26-17-9-8-16-25(26)31)30(23-13-5-2-6-14-23)29-19-24-15-7-10-18-28(24)34-29;/h1-19,21,30H,20H2;1H/q+1;/p-1
InChIKeyOLFFDKATXVPNFV-UHFFFAOYSA-M
MW523.43 g/mol
LogP3.20
Rot. Bonds6

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

2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 71509890) has the molecular formula C30H23BrN2O2 and a molecular weight of 523.43 g/mol. Its IUPAC name is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID71509890
Molecular FormulaC30H23BrN2O2
Molecular Weight523.43 g/mol
Exact Mass522.09
IUPAC Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C30H23N2O2.BrH/c33-27(22-11-3-1-4-12-22)20-31-21-32(26-17-9-8-16-25(26)31)30(23-13-5-2-6-14-23)29-19-24-15-7-10-18-28(24)34-29;/h1-19,21,30H,20H2;1H/q+1;/p-1
InChIKeyOLFFDKATXVPNFV-UHFFFAOYSA-M
XLogP3.20
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide (CID 71509890) is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide is O=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccccc1.[Br-].
What is the InChIKey of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is OLFFDKATXVPNFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H23N2O2.BrH/c33-27(22-11-3-1-4-12-22)20-31-21-32(26-17-9-8-16-25(26)31)30(23-13-5-2-6-14-23)29-19-24-15-7-10-18-28(24)34-29;/h1-19,21,30H,20H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide?
2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 523.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 71509890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).