ChemSpider 2D Image | (1R,2R,4S,5S,7s)-7-[2-Hydroxy(di-2-thienyl)acetoxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane | C19H22NO4S2

(1R,2R,4S,5S,7s)-7-[2-Hydroxy(di-2-thienyl)acetoxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane

  • Molecular FormulaC19H22NO4S2
  • Average mass392.512 Da
  • Monoisotopic mass392.098480 Da
  • ChemSpider ID19618474

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,4S,5S,7s)-7-[2-Hydroxy(di-2-thienyl)acetoxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan [German] [ACD/IUPAC Name]
(1R,2R,4S,5S,7s)-7-[2-Hydroxy(di-2-thienyl)acetoxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane [ACD/IUPAC Name]
(1R,2R,4S,5S,7s)-7-[2-Hydroxy-2,2-di(2-thiényl)acétoxy]-9,9-diméthyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane [French] [ACD/IUPAC Name]
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-9,9-dimethyl-, (1R,2R,4S,5S)- [ACD/Index Name]
(1α,2β,4β,5α,7β)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane
186691-13-4 [RN]
7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane
BA 679 BR [WLN]
BA-679 BR
tiotropium [Wiki]

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

0EB439235F [DBID]
UNII:0EB439235F [DBID]
UNII-0EB439235F [DBID]
  • Miscellaneous

    • Chemical Class:

      A quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonan e. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. ChEBI CHEBI:90960

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: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.41
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.43
Polar Surface Area: 116 Å2
Polarizability:
Surface Tension:
Molar Volume:

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