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Search term: XQFSXHZCPXWBLA-NTKDMRAZSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (8beta)-N~8~,N~8~-Diethyl-N~6~-(3-methylphenyl)-9,10-didehydroergoline-6,8-dicarboxamide | C27H30N4O2

(8β)-N8,N8-Diethyl-N6-(3-methylphenyl)-9,10-didehydroergoline-6,8-dicarboxamide

  • Molecular FormulaC27H30N4O2
  • Average mass442.553 Da
  • Monoisotopic mass442.236877 Da
  • ChemSpider ID24641727
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(8β)-N8,N8-Diethyl-N6-(3-methylphenyl)-9,10-didehydroergolin-6,8-dicarboxamid [German] [ACD/IUPAC Name]
(8β)-N8,N8-Diethyl-N6-(3-methylphenyl)-9,10-didehydroergoline-6,8-dicarboxamide [ACD/IUPAC Name]
(8β)-N8,N8-Diéthyl-N6-(3-méthylphényl)-9,10-didéhydroergoline-6,8-dicarboxamide [French] [ACD/IUPAC Name]
Ergoline-6,8-dicarboxamide, 9,10-didehydro-N8,N8-diethyl-N6-(3-methylphenyl)-, (8β)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.6±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 762.77
ACD/KOC (pH 5.5): 4025.48
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 762.78
ACD/KOC (pH 7.4): 4025.51
Polar Surface Area: 68 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 344.7±5.0 cm3

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