1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide

C26H25IN2O — CID 71510182

IUPAC1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide
SMILESCCCC[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21.[I-]
InChIInChI=1S/C26H25N2O.HI/c1-2-3-17-27-19-28(23-15-9-8-14-22(23)27)26(20-11-5-4-6-12-20)25-18-21-13-7-10-16-24(21)29-25;/h4-16,18-19,26H,2-3,17H2,1H3;1H/q+1;/p-1
InChIKeyLKCUFOZPFNHJIB-UHFFFAOYSA-M
MW508.40 g/mol
LogP3.12
Rot. Bonds6

About 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide

1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide (PubChem CID 71510182) has the molecular formula C26H25IN2O and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide
PubChem CID71510182
Molecular FormulaC26H25IN2O
Molecular Weight508.40 g/mol
Exact Mass508.10
IUPAC Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide
SMILESCCCC[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21.[I-]
InChIInChI=1S/C26H25N2O.HI/c1-2-3-17-27-19-28(23-15-9-8-14-22(23)27)26(20-11-5-4-6-12-20)25-18-21-13-7-10-16-24(21)29-25;/h4-16,18-19,26H,2-3,17H2,1H3;1H/q+1;/p-1
InChIKeyLKCUFOZPFNHJIB-UHFFFAOYSA-M
XLogP3.12
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-butylbenzimidazol-3-ium iodide?
The IUPAC name of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide (CID 71510182) is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide.
What is the SMILES notation for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide?
The canonical SMILES for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide is CCCC[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21.[I-].
What is the InChIKey of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide?
The InChIKey is LKCUFOZPFNHJIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N2O.HI/c1-2-3-17-27-19-28(23-15-9-8-14-22(23)27)26(20-11-5-4-6-12-20)25-18-21-13-7-10-16-24(21)29-25;/h4-16,18-19,26H,2-3,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide?
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide has a molecular weight of 508.40 g/mol, XLogP of 3.12, 6 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-butylbenzimidazol-3-ium iodide is sourced from PubChem (CID 71510182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).