ChemSpider 2D Image | 6-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5-[(E)-(3-heptyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile | C29H36N4O4S2

6-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5-[(E)-(3-heptyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC29H36N4O4S2
  • Average mass568.750 Da
  • Monoisotopic mass568.217773 Da
  • ChemSpider ID11924109

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarbonitrile, 6-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-5-[(E)-(3-heptyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-1,2-dihydro-1,4-dimethyl-2-oxo- [ACD/Index Name]
6-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5-[(E)-(3-heptyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-1,4-dimethyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
6-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5-[(E)-(3-heptyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
6-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-5-[(E)-(3-heptyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-1,4-diméthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
6-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5-[(E)-(3-heptyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 309.9±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 157.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1146.31
ACD/KOC (pH 5.5): 5387.64
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1146.76
ACD/KOC (pH 7.4): 5389.75
Polar Surface Area: 152 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 443.6±5.0 cm3

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