ChemSpider 2D Image | (1R,2R,4S,5S,7s)-9-(Cyclopropylmethyl)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane | C21H28NO4

(1R,2R,4S,5S,7s)-9-(Cyclopropylmethyl)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane

  • Molecular FormulaC21H28NO4
  • Average mass358.451 Da
  • Monoisotopic mass358.201294 Da
  • ChemSpider ID28529144

  • Charge - Charge

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,2R,4S,5S,7s)-9-(Cyclopropylmethyl)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan [German] [ACD/IUPAC Name]
(1R,2R,4S,5S,7s)-9-(Cyclopropylmethyl)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane [ACD/IUPAC Name]
(1R,2R,4S,5S,7s)-9-(Cyclopropylméthyl)-7-{[(2S)-3-hydroxy-2-phénylpropanoyl]oxy}-9-méthyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane [French] [ACD/IUPAC Name]
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-(cyclopropylmethyl)-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, (1R,2R,4S,5S)- [ACD/Index Name]
150521-16-7 [RN]
cimetropium
Cimetropium cation; Cimetropium ion

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

UNII:1N3H74AYTK [DBID]
1N3H74AYTK [DBID]

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: 7
#Rule of 5 Violations: 0
ACD/LogP: -2.23
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.10
Polar Surface Area: 59 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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