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

C34H25BrN2O2 — CID 71510047

IUPAC2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESO=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C34H25N2O2.BrH/c37-31(27-19-18-24-10-4-5-13-26(24)20-27)22-35-23-36(30-16-8-7-15-29(30)35)34(25-11-2-1-3-12-25)33-21-28-14-6-9-17-32(28)38-33;/h1-21,23,34H,22H2;1H/q+1;/p-1
InChIKeyPWCYOOHWNSZOEG-UHFFFAOYSA-M
MW573.49 g/mol
LogP4.35
Rot. Bonds6

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

2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 71510047) has the molecular formula C34H25BrN2O2 and a molecular weight of 573.49 g/mol. Its IUPAC name is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
PubChem CID71510047
Molecular FormulaC34H25BrN2O2
Molecular Weight573.49 g/mol
Exact Mass572.11
IUPAC Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESO=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C34H25N2O2.BrH/c37-31(27-19-18-24-10-4-5-13-26(24)20-27)22-35-23-36(30-16-8-7-15-29(30)35)34(25-11-2-1-3-12-25)33-21-28-14-6-9-17-32(28)38-33;/h1-21,23,34H,22H2;1H/q+1;/p-1
InChIKeyPWCYOOHWNSZOEG-UHFFFAOYSA-M
XLogP4.35
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 ≤ 54.35
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-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 71510047) is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is O=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The InChIKey is PWCYOOHWNSZOEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H25N2O2.BrH/c37-31(27-19-18-24-10-4-5-13-26(24)20-27)22-35-23-36(30-16-8-7-15-29(30)35)34(25-11-2-1-3-12-25)33-21-28-14-6-9-17-32(28)38-33;/h1-21,23,34H,22H2;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-naphthalen-2-ylethanone bromide?
2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 573.49 g/mol, XLogP of 4.35, 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-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 71510047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).