ChemSpider 2D Image | N-Methyl-N-[(1S)-2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(2,4,6-trihydroxyphenyl)ethyl]-3,5-dinitrobenzamide | C20H22N4O9

N-Methyl-N-[(1S)-2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(2,4,6-trihydroxyphenyl)ethyl]-3,5-dinitrobenzamide

  • Molecular FormulaC20H22N4O9
  • Average mass462.410 Da
  • Monoisotopic mass462.138672 Da
  • ChemSpider ID62472828

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzeneacetamide, N-(1,1-dimethylethyl)-α-[(3,5-dinitrobenzoyl)methylamino]-2,4,6-trihydroxy-, (αS)- [ACD/Index Name]
N-Methyl-N-[(1S)-2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(2,4,6-trihydroxyphenyl)ethyl]-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
N-Methyl-N-[(1S)-2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(2,4,6-trihydroxyphenyl)ethyl]-3,5-dinitrobenzamide [ACD/IUPAC Name]
N-Méthyl-N-[(1S)-2-[(2-méthyl-2-propanyl)amino]-2-oxo-1-(2,4,6-trihydroxyphényl)éthyl]-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 774.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 422.1±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.80
ACD/KOC (pH 5.5): 72.71
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 64.64
Polar Surface Area: 202 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 71.4±3.0 dyne/cm
Molar Volume: 313.7±3.0 cm3

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