ChemSpider 2D Image | 4-(3-{[2-(Dimethylamino)-2-(4-methoxyphenyl)ethyl]amino}-2-[(3,5-dinitrobenzoyl)amino]-3-oxopropyl)phenyl acetate | C29H31N5O9

4-(3-{[2-(Dimethylamino)-2-(4-methoxyphenyl)ethyl]amino}-2-[(3,5-dinitrobenzoyl)amino]-3-oxopropyl)phenyl acetate

  • Molecular FormulaC29H31N5O9
  • Average mass593.584 Da
  • Monoisotopic mass593.212158 Da
  • ChemSpider ID121139279

More details:

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

4-(3-{[2-(Dimethylamino)-2-(4-methoxyphenyl)ethyl]amino}-2-[(3,5-dinitrobenzoyl)amino]-3-oxopropyl)phenyl acetate [ACD/IUPAC Name]
4-(3-{[2-(Dimethylamino)-2-(4-methoxyphenyl)ethyl]amino}-2-[(3,5-dinitrobenzoyl)amino]-3-oxopropyl)phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-(3-{[2-(diméthylamino)-2-(4-méthoxyphényl)éthyl]amino}-2-[(3,5-dinitrobenzoyl)amino]-3-oxopropyl)phényle [French] [ACD/IUPAC Name]
Benzenepropanamide, 4-(acetyloxy)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-α-[(3,5-dinitrobenzoyl)amino]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 790.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 431.9±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 155.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 2.35
ACD/KOC (pH 5.5): 17.24
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 100.22
ACD/KOC (pH 7.4): 736.69
Polar Surface Area: 189 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 449.9±3.0 cm3

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