1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide

C17H17BrClN3O2 — CID 44657514

IUPAC1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1c(NCCO)[nH]c2ccccc21)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C17H16ClN3O2.BrH/c18-13-7-5-12(6-8-13)16(23)11-21-15-4-2-1-3-14(15)20-17(21)19-9-10-22;/h1-8,22H,9-11H2,(H,19,20);1H
InChIKeyQCWGFEJQLXIUCJ-UHFFFAOYSA-N
MW410.70 g/mol
LogP-0.60
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide

1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide (PubChem CID 44657514) has the molecular formula C17H17BrClN3O2 and a molecular weight of 410.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide
PubChem CID44657514
Molecular FormulaC17H17BrClN3O2
Molecular Weight410.70 g/mol
Exact Mass409.02
IUPAC Name1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1c(NCCO)[nH]c2ccccc21)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C17H16ClN3O2.BrH/c18-13-7-5-12(6-8-13)16(23)11-21-15-4-2-1-3-14(15)20-17(21)19-9-10-22;/h1-8,22H,9-11H2,(H,19,20);1H
InChIKeyQCWGFEJQLXIUCJ-UHFFFAOYSA-N
XLogP-0.60
TPSA69.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
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-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide (CID 44657514) is 1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide is O=C(C[n+]1c(NCCO)[nH]c2ccccc21)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide?
The InChIKey is QCWGFEJQLXIUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2.BrH/c18-13-7-5-12(6-8-13)16(23)11-21-15-4-2-1-3-14(15)20-17(21)19-9-10-22;/h1-8,22H,9-11H2,(H,19,20);1H.
What are the key properties of 1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide?
1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide has a molecular weight of 410.70 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 44657514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).