1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide

C26H23BrN2O2 — CID 71557845

IUPAC1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1cn(C2CCc3cc4c(cc32)OCC4)c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C26H23N2O2.BrH/c29-25(18-6-2-1-3-7-18)16-27-17-28(24-9-5-4-8-23(24)27)22-11-10-19-14-20-12-13-30-26(20)15-21(19)22;/h1-9,14-15,17,22H,10-13,16H2;1H/q+1;/p-1
InChIKeyOKUYGOTVTRZPIJ-UHFFFAOYSA-M
MW475.39 g/mol
LogP1.29
Rot. Bonds4

About 1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide

1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide (PubChem CID 71557845) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide
PubChem CID71557845
Molecular FormulaC26H23BrN2O2
Molecular Weight475.39 g/mol
Exact Mass474.09
IUPAC Name1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1cn(C2CCc3cc4c(cc32)OCC4)c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C26H23N2O2.BrH/c29-25(18-6-2-1-3-7-18)16-27-17-28(24-9-5-4-8-23(24)27)22-11-10-19-14-20-12-13-30-26(20)15-21(19)22;/h1-9,14-15,17,22H,10-13,16H2;1H/q+1;/p-1
InChIKeyOKUYGOTVTRZPIJ-UHFFFAOYSA-M
XLogP1.29
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 51.29
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-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide (CID 71557845) is 1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide is O=C(C[n+]1cn(C2CCc3cc4c(cc32)OCC4)c2ccccc21)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide?
The InChIKey is OKUYGOTVTRZPIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23N2O2.BrH/c29-25(18-6-2-1-3-7-18)16-27-17-28(24-9-5-4-8-23(24)27)22-11-10-19-14-20-12-13-30-26(20)15-21(19)22;/h1-9,14-15,17,22H,10-13,16H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide?
1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide has a molecular weight of 475.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)benzimidazol-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 71557845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).