ChemSpider 2D Image | 5-{[(2S)-1-Amino-1-oxo-2-propanyl]oxy}-N,N'-bis(1,3-dihydroxy-2-propanyl)-2,4,6-triiodoisophthalamide | C17H22I3N3O8

5-{[(2S)-1-Amino-1-oxo-2-propanyl]oxy}-N,N'-bis(1,3-dihydroxy-2-propanyl)-2,4,6-triiodoisophthalamide

  • Molecular FormulaC17H22I3N3O8
  • Average mass777.085 Da
  • Monoisotopic mass776.854065 Da
  • ChemSpider ID9204276

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Benzenedicarboxamide, 5-[(1S)-2-amino-1-methyl-2-oxoethoxy]-N1,N3-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-2,4,6-triiodo- [ACD/Index Name]
5-{[(2S)-1-Amino-1-oxo-2-propanyl]oxy}-N,N'-bis(1,3-dihydroxy-2-propanyl)-2,4,6-triiodisophthalamid [German] [ACD/IUPAC Name]
5-{[(2S)-1-Amino-1-oxo-2-propanyl]oxy}-N,N'-bis(1,3-dihydroxy-2-propanyl)-2,4,6-triiodoisophtalamide [French] [ACD/IUPAC Name]
5-{[(2S)-1-Amino-1-oxo-2-propanyl]oxy}-N,N'-bis(1,3-dihydroxy-2-propanyl)-2,4,6-triiodoisophthalamide [ACD/IUPAC Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 805.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.8±3.0 kJ/mol
Flash Point: 440.8±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.28
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.74
ACD/LogD (pH 7.4): -2.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.74
Polar Surface Area: 191 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 79.4±3.0 dyne/cm
Molar Volume: 351.3±3.0 cm3

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