ChemSpider 2D Image | (1s,4s)-3-[2-Hydroxy(diphenyl)acetoxy]-1-methyl-1-azoniabicyclo[2.2.2]octane | C22H26NO3

(1s,4s)-3-[2-Hydroxy(diphenyl)acetoxy]-1-methyl-1-azoniabicyclo[2.2.2]octane

  • Molecular FormulaC22H26NO3
  • Average mass352.446 Da
  • Monoisotopic mass352.190735 Da
  • ChemSpider ID26330531

  • Charge - Charge

    defined stereocentres - 2 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1s,4s)-3-(2-Hydroxy-2,2-diphénylacétoxy)-1-méthyl-1-azoniabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
(1s,4s)-3-[2-Hydroxy(diphenyl)acetoxy]-1-methyl-1-azoniabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
(1s,4s)-3-[2-Hydroxy(diphenyl)acetoxy]-1-methyl-1-azoniabicyclo[2.2.2]octane [ACD/IUPAC Name]
1-Azoniabicyclo[2.2.2]octane, 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl- [ACD/Index Name]
(1s,4s)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium
3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane
3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane
3-hydroxy-1-methylquinuclidinium benzilate ester
7020-55-5 [RN]
BO76JF850N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8798002 [DBID]
  • Miscellaneous

    • Chemical Class:

      The ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer d isease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. ChEBI CHEBI:3743

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.79
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.79
Polar Surface Area: 47 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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