ChemSpider 2D Image | (3aS,12bS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-ium | C17H17ClNO


  • Molecular FormulaC17H17ClNO
  • Average mass286.775 Da
  • Monoisotopic mass286.099304 Da
  • ChemSpider ID28533505
  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-ium [German] [ACD/IUPAC Name]
(3aS,12bS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-ium [ACD/IUPAC Name]
(3aS,12bS)-5-Chloro-2-méthyl-2,3,3a,12b-tétrahydro-1H-dibenzo[2,3:6,7]oxépino[4,5-c]pyrrol-2-ium [French] [ACD/IUPAC Name]
1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, conjugate acid, (3aS,12bS)- [ACD/Index Name]
(S,S)-asenapine cation
  • Miscellaneous
    • Chemical Class:

      An organic cation that is the conjugate acid of (S,S)-asenapine, obtained by protonation of the tertiary amino group. ChEBI CHEBI:71252

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Boiling Point: 357.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.2±27.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.76
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 4.52
ACD/KOC (pH 7.4): 26.54
Polar Surface Area: 14 Å2
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site