ChemSpider 2D Image | (12aR)-2-[3-(Dibutylamino)propyl]-6-(3-nitrophenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | C31H39N5O4

(12aR)-2-[3-(Dibutylamino)propyl]-6-(3-nitrophenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC31H39N5O4
  • Average mass545.672 Da
  • Monoisotopic mass545.300232 Da
  • ChemSpider ID21354156

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12aR)-2-[3-(Dibutylamino)propyl]-6-(3-nitrophenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(12aR)-2-[3-(Dibutylamino)propyl]-6-(3-nitrophenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12aR)-2-[3-(Dibutylamino)propyl]-6-(3-nitrophényl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 2-[3-(dibutylamino)propyl]-2,3,6,7,12,12a-hexahydro-6-(3-nitrophenyl)-, (12aR)- [ACD/Index Name]
(12aR)-2-(3-(dibutylamino)propyl)-6-(3-nitrophenyl)-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
1214632-09-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 744.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.6±3.0 kJ/mol
    Flash Point: 404.1±32.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 155.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 3.69
    ACD/KOC (pH 5.5): 12.10
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 39.15
    ACD/KOC (pH 7.4): 128.36
    Polar Surface Area: 105 Å2
    Polarizability: 61.6±0.5 10-24cm3
    Surface Tension: 64.3±5.0 dyne/cm
    Molar Volume: 426.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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