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

C34H25BrN2O2 — CID 71726676

IUPAC1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1c[n+](Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C34H25N2O2.BrH/c37-32(27-19-18-24-10-4-5-13-26(24)20-27)22-36-23-35(30-15-7-8-16-31(30)36)21-29-28-14-6-9-17-33(28)38-34(29)25-11-2-1-3-12-25;/h1-20,23H,21-22H2;1H/q+1;/p-1
InChIKeyOOXJFQFRNURVNU-UHFFFAOYSA-M
MW573.49 g/mol
LogP4.43
Rot. Bonds6

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

1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 71726676) has the molecular formula C34H25BrN2O2 and a molecular weight of 573.49 g/mol. Its IUPAC name is 1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
PubChem CID71726676
Molecular FormulaC34H25BrN2O2
Molecular Weight573.49 g/mol
Exact Mass572.11
IUPAC Name1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1c[n+](Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C34H25N2O2.BrH/c37-32(27-19-18-24-10-4-5-13-26(24)20-27)22-36-23-35(30-15-7-8-16-31(30)36)21-29-28-14-6-9-17-33(28)38-34(29)25-11-2-1-3-12-25;/h1-20,23H,21-22H2;1H/q+1;/p-1
InChIKeyOOXJFQFRNURVNU-UHFFFAOYSA-M
XLogP4.43
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.49
LogP ≤ 54.43
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-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The IUPAC name of 1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (CID 71726676) is 1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-naphthalen-2-yl-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)c1ccc2ccccc2c1.[Br-].
What is the InChIKey of 1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is OOXJFQFRNURVNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H25N2O2.BrH/c37-32(27-19-18-24-10-4-5-13-26(24)20-27)22-36-23-35(30-15-7-8-16-31(30)36)21-29-28-14-6-9-17-33(28)38-34(29)25-11-2-1-3-12-25;/h1-20,23H,21-22H2;1H/q+1;/p-1.
What are the key properties of 1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 573.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 71726676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).