ChemSpider 2D Image | Dimethyl 2-[1-{[(3aR,7aS)-1,3-dioxooctahydro-2H-isoindol-2-yl]acetyl}-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene]-1,3-dithiole-4,5-dicarboxylate | C30H32N2O7S3

Dimethyl 2-[1-{[(3aR,7aS)-1,3-dioxooctahydro-2H-isoindol-2-yl]acetyl}-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene]-1,3-dithiole-4,5-dicarboxylate

  • Molecular FormulaC30H32N2O7S3
  • Average mass628.779 Da
  • Monoisotopic mass628.137146 Da
  • ChemSpider ID7817284

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-Dithiole-4,5-dicarboxylic acid, 2-[2,3-dihydro-2,2,6,7-tetramethyl-1-[2-[(3aR,7aS)-octahydro-1,3-dioxo-2H-isoindol-2-yl]acetyl]-3-thioxo-4(1H)-quinolinylidene]-, dimethyl ester [ACD/Index Name]
2-[1-{2-[(3aR,7aS)-1,3-Dioxooctahydro-2H-isoindol-2-yl]acétyl}-2,2,6,7-tétraméthyl-3-thioxo-2,3-dihydro-4(1H)-quinoléinylidène]-1,3-dithiole-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-[1-{[(3aR,7aS)-1,3-dioxooctahydro-2H-isoindol-2-yl]acetyl}-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene]-1,3-dithiole-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2-[1-{[(3aR,7aS)-1,3-dioxooctahydro-2H-isoindol-2-yl]acetyl}-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydro-4(1H)-chinolinyliden]-1,3-dithiol-4,5-dicarboxylat [German] [ACD/IUPAC Name]

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

ZINC08431461 [DBID]
ZINC08431464 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 815.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 447.2±37.1 °C
Index of Refraction: 1.679
Molar Refractivity: 163.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1624.55
ACD/KOC (pH 5.5): 6915.78
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1624.55
ACD/KOC (pH 7.4): 6915.78
Polar Surface Area: 193 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 433.1±5.0 cm3

Click to predict properties on the Chemicalize site


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