1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide

C23H25BrN2O — CID 71557683

IUPAC1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide
SMILESCCc1n(C2CCc3cc4c(cc32)OCC4)cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C23H25N2O.BrH/c1-2-23-24(16-17-6-4-3-5-7-17)11-12-25(23)21-9-8-18-14-19-10-13-26-22(19)15-20(18)21;/h3-7,11-12,14-15,21H,2,8-10,13,16H2,1H3;1H/q+1;/p-1
InChIKeyADYRBWGIYVQARZ-UHFFFAOYSA-M
MW425.37 g/mol
LogP0.86
Rot. Bonds4

About 1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide

1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide (PubChem CID 71557683) has the molecular formula C23H25BrN2O and a molecular weight of 425.37 g/mol. Its IUPAC name is 1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide
PubChem CID71557683
Molecular FormulaC23H25BrN2O
Molecular Weight425.37 g/mol
Exact Mass424.12
IUPAC Name1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide
SMILESCCc1n(C2CCc3cc4c(cc32)OCC4)cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C23H25N2O.BrH/c1-2-23-24(16-17-6-4-3-5-7-17)11-12-25(23)21-9-8-18-14-19-10-13-26-22(19)15-20(18)21;/h3-7,11-12,14-15,21H,2,8-10,13,16H2,1H3;1H/q+1;/p-1
InChIKeyADYRBWGIYVQARZ-UHFFFAOYSA-M
XLogP0.86
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide?
The IUPAC name of 1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide (CID 71557683) is 1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide.
What is the SMILES notation for 1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide?
The canonical SMILES for 1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide is CCc1n(C2CCc3cc4c(cc32)OCC4)cc[n+]1Cc1ccccc1.[Br-].
What is the InChIKey of 1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide?
The InChIKey is ADYRBWGIYVQARZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O.BrH/c1-2-23-24(16-17-6-4-3-5-7-17)11-12-25(23)21-9-8-18-14-19-10-13-26-22(19)15-20(18)21;/h3-7,11-12,14-15,21H,2,8-10,13,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide?
1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide has a molecular weight of 425.37 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium bromide is sourced from PubChem (CID 71557683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).