1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide

C18H18BrN3O4 — CID 44656837

IUPAC1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1c(NCCO)[nH]c2ccccc21)c1ccc2c(c1)OCO2.[Br-]
InChIInChI=1S/C18H17N3O4.BrH/c22-8-7-19-18-20-13-3-1-2-4-14(13)21(18)10-15(23)12-5-6-16-17(9-12)25-11-24-16;/h1-6,9,22H,7-8,10-11H2,(H,19,20);1H
InChIKeyPHCNJZSTDWTWKD-UHFFFAOYSA-N
MW420.26 g/mol
LogP-1.52
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide

1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide (PubChem CID 44656837) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide
PubChem CID44656837
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1c(NCCO)[nH]c2ccccc21)c1ccc2c(c1)OCO2.[Br-]
InChIInChI=1S/C18H17N3O4.BrH/c22-8-7-19-18-20-13-3-1-2-4-14(13)21(18)10-15(23)12-5-6-16-17(9-12)25-11-24-16;/h1-6,9,22H,7-8,10-11H2,(H,19,20);1H
InChIKeyPHCNJZSTDWTWKD-UHFFFAOYSA-N
XLogP-1.52
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide (CID 44656837) is 1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide is O=C(C[n+]1c(NCCO)[nH]c2ccccc21)c1ccc2c(c1)OCO2.[Br-].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide?
The InChIKey is PHCNJZSTDWTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4.BrH/c22-8-7-19-18-20-13-3-1-2-4-14(13)21(18)10-15(23)12-5-6-16-17(9-12)25-11-24-16;/h1-6,9,22H,7-8,10-11H2,(H,19,20);1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide?
1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide has a molecular weight of 420.26 g/mol, XLogP of -1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 44656837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).