ChemSpider 2D Image | 5-{[(2S)-2,3-Dihydroxypropanoyl][(2R)-2,3-dihydroxypropyl]amino}-N-(2-hydroxyethyl)-N'-(hydroxymethyl)-2,4,6-triiodoisophthalamide | C17H22I3N3O9

5-{[(2S)-2,3-Dihydroxypropanoyl][(2R)-2,3-dihydroxypropyl]amino}-N-(2-hydroxyethyl)-N'-(hydroxymethyl)-2,4,6-triiodoisophthalamide

  • Molecular FormulaC17H22I3N3O9
  • Average mass793.085 Da
  • Monoisotopic mass792.848999 Da
  • ChemSpider ID8525811

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-Benzenedicarboxamide, 5-[[(2S)-2,3-dihydroxy-1-oxopropyl][(2R)-2,3-dihydroxypropyl]amino]-N1-(2-hydroxyethyl)-N3-(hydroxymethyl)-2,4,6-triiodo- [ACD/Index Name]
5-{[(2S)-2,3-Dihydroxypropanoyl][(2R)-2,3-dihydroxypropyl]amino}-N-(2-hydroxyethyl)-N'-(hydroxymethyl)-2,4,6-triiodisophthalamid [German] [ACD/IUPAC Name]
5-{[(2S)-2,3-Dihydroxypropanoyl][(2R)-2,3-dihydroxypropyl]amino}-N-(2-hydroxyéthyl)-N'-(hydroxyméthyl)-2,4,6-triiodoisophtalamide [French] [ACD/IUPAC Name]
5-{[(2S)-2,3-Dihydroxypropanoyl][(2R)-2,3-dihydroxypropyl]amino}-N-(2-hydroxyethyl)-N'-(hydroxymethyl)-2,4,6-triiodoisophthalamide [ACD/IUPAC Name]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 843.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.5±3.0 kJ/mol
Flash Point: 463.9±34.3 °C
Index of Refraction: 1.753
Molar Refractivity: 138.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -4.20
ACD/LogD (pH 5.5): -3.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 95.3±3.0 dyne/cm
Molar Volume: 339.8±3.0 cm3

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