ChemSpider 2D Image | (12bS)-7-(3-Ethoxy-4-propoxyphenyl)-12b-methyl-2-(3-methylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione | C31H39N3O4

(12bS)-7-(3-Ethoxy-4-propoxyphenyl)-12b-methyl-2-(3-methylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC31H39N3O4
  • Average mass517.659 Da
  • Monoisotopic mass517.294067 Da
  • ChemSpider ID17468825

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12bS)-7-(3-Ethoxy-4-propoxyphenyl)-12b-methyl-2-(3-methylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(12bS)-7-(3-Ethoxy-4-propoxyphenyl)-12b-methyl-2-(3-methylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12bS)-7-(3-Éthoxy-4-propoxyphényl)-12b-méthyl-2-(3-méthylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione, 7-(3-ethoxy-4-propoxyphenyl)-2,3,6,7,12,12b-hexahydro-12b-methyl-2-(3-methylbutyl)-, (12bS)- [ACD/Index Name]
(12bS)-7-(3-ethoxy-4-propoxyphenyl)-2-isopentyl-12b-methyl-2,3,6,7-tetrahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4(12H,12bH)-dione
956991-11-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 714.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.4±3.0 kJ/mol
    Flash Point: 385.9±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 149.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3653.21
    ACD/KOC (pH 5.5): 12352.54
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3653.21
    ACD/KOC (pH 7.4): 12352.54
    Polar Surface Area: 75 Å2
    Polarizability: 59.1±0.5 10-24cm3
    Surface Tension: 57.3±5.0 dyne/cm
    Molar Volume: 420.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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