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

C30H23BrN2O2 — CID 71726544

IUPAC1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1c[n+](Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C30H23N2O2.BrH/c33-28(22-11-3-1-4-12-22)20-32-21-31(26-16-8-9-17-27(26)32)19-25-24-15-7-10-18-29(24)34-30(25)23-13-5-2-6-14-23;/h1-18,21H,19-20H2;1H/q+1;/p-1
InChIKeyNINUZWVXPSESOI-UHFFFAOYSA-M
MW523.43 g/mol
LogP3.28
Rot. Bonds6

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

1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 71726544) has the molecular formula C30H23BrN2O2 and a molecular weight of 523.43 g/mol. Its IUPAC name is 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
PubChem CID71726544
Molecular FormulaC30H23BrN2O2
Molecular Weight523.43 g/mol
Exact Mass522.09
IUPAC Name1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1c[n+](Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C30H23N2O2.BrH/c33-28(22-11-3-1-4-12-22)20-32-21-31(26-16-8-9-17-27(26)32)19-25-24-15-7-10-18-29(24)34-30(25)23-13-5-2-6-14-23;/h1-18,21H,19-20H2;1H/q+1;/p-1
InChIKeyNINUZWVXPSESOI-UHFFFAOYSA-M
XLogP3.28
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 ≤ 53.28
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 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The IUPAC name of 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (CID 71726544) is 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide is O=C(Cn1c[n+](Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is NINUZWVXPSESOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H23N2O2.BrH/c33-28(22-11-3-1-4-12-22)20-32-21-31(26-16-8-9-17-27(26)32)19-25-24-15-7-10-18-29(24)34-30(25)23-13-5-2-6-14-23;/h1-18,21H,19-20H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 523.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 71726544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).