ChemSpider 2D Image | 7-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfanyl]heptanenitrile | C33H40N2O4S

7-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfanyl]heptanenitrile

  • Molecular FormulaC33H40N2O4S
  • Average mass560.747 Da
  • Monoisotopic mass560.270874 Da
  • ChemSpider ID8005017

More details:






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

2(1H)-Isoquinolineheptanenitrile, α-(3,4-dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-α-[(4-methylphenyl)thio]- [ACD/Index Name]
7-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfanyl]heptannitril [German] [ACD/IUPAC Name]
7-(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-2-(3,4-diméthoxyphényl)-2-[(4-méthylphényl)sulfanyl]heptanenitrile [French] [ACD/IUPAC Name]
7-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfanyl]heptanenitrile [ACD/IUPAC Name]
7-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfanyl]heptanenitrile
2-(3,4-DIMETHOXYPHENYL)-7-(6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)-2-(4-METHYLPHENYLSULFANYL)HEPTANENITRILE
7-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxy-phenyl)-2-p-tolylsulfanyl-heptanenitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 689.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 371.0±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 162.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 107.07
ACD/KOC (pH 5.5): 194.18
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 5417.80
ACD/KOC (pH 7.4): 9825.84
Polar Surface Area: 89 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 469.4±5.0 cm3

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