ChemSpider 2D Image | (2S)-3-[2-(3,4-Dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-1-propanamine | C27H39NO4S2

(2S)-3-[2-(3,4-Dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-1-propanamine

  • Molecular FormulaC27H39NO4S2
  • Average mass505.733 Da
  • Monoisotopic mass505.232056 Da
  • ChemSpider ID170901

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-[2-(3,4-Dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
(2S)-3-[2-(3,4-Dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-1-propanamine [ACD/IUPAC Name]
(2S)-3-[2-(3,4-Diméthoxyphényl)-1,3-dithian-2-yl]-N-[2-(3,4-diméthoxyphényl)éthyl]-N,2-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
1,3-Dithiane-2-propanamine, 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,β-dimethyl-, (βS)- [ACD/Index Name]
1,3-Dithiane-2-propanamine, 2-(3,4-dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-N,β-dimethyl-, (S)-
1,3-DITHIANE-2-PROPANAMINE,2-(3,4-DIMETHOXYPHENYL)-N-[2-(3,4-DIMETHOXYPHENYL)ETHYL]-N,B-DIMETHYL-, (BS)-
168037-93-2 [RN]
Ro 44-5912
ro44-5912

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

Density: 1.1±0.1 g/cm3
Boiling Point: 612.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.4±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 146.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 12.45
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 81.92
ACD/KOC (pH 7.4): 288.74
Polar Surface Area: 91 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 452.5±3.0 cm3

Click to predict properties on the Chemicalize site


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