ChemSpider 2D Image | Methyl 2-[({1-[4-(diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isoquinolinyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate | C29H41N3O4S

Methyl 2-[({1-[4-(diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isoquinolinyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate

  • Molecular FormulaC29H41N3O4S
  • Average mass527.719 Da
  • Monoisotopic mass527.281799 Da
  • ChemSpider ID2862016

More details:

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

2-[(2-{1-[4-(Diéthylamino)phényl]-4a-hydroxyoctahydro-2(1H)-isoquinoléinyl}acétyl)amino]-4,5-diméthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[2-[1-[4-(diethylamino)phenyl]octahydro-4a-hydroxy-2(1H)-isoquinolinyl]acetyl]amino]-4,5-dimethyl-, methyl ester [ACD/Index Name]
Methyl 2-[({1-[4-(diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isoquinolinyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-[({1-[4-(diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isochinolinyl}acetyl)amino]-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
methyl 2-[({1-[4-(diethylamino)phenyl]-4a-hydroxyoctahydroisoquinolin-2(1H)-yl}acetyl)amino]-4,5-dimethylthiophene-3-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 698.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 376.3±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 151.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 248.38
ACD/KOC (pH 5.5): 649.06
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6117.39
ACD/KOC (pH 7.4): 15985.98
Polar Surface Area: 110 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 434.9±3.0 cm3

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