ChemSpider 2D Image | 5-{Acetyl[(2S)-2-hydroxy-3-methoxypropyl]amino}-N,N'-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodoisophthalamide | C20H28I3N3O9

5-{Acetyl[(2S)-2-hydroxy-3-methoxypropyl]amino}-N,N'-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodoisophthalamide

  • Molecular FormulaC20H28I3N3O9
  • Average mass835.164 Da
  • Monoisotopic mass834.895935 Da
  • ChemSpider ID34987139

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,3-Benzenedicarboxamide, 5-[acetyl[(2S)-2-hydroxy-3-methoxypropyl]amino]-N1,N3-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodo- [ACD/Index Name]
5-{Acetyl[(2S)-2-hydroxy-3-methoxypropyl]amino}-N,N'-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodisophthalamid [German] [ACD/IUPAC Name]
5-{Acétyl[(2S)-2-hydroxy-3-méthoxypropyl]amino}-N,N'-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodoisophtalamide [French] [ACD/IUPAC Name]
5-{Acetyl[(2S)-2-hydroxy-3-methoxypropyl]amino}-N,N'-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodoisophthalamide [ACD/IUPAC Name]
89797-00-2 [RN]
iopentol [BAN] [INN] [USAN]
UNII-7D6XWX076T

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

Density: 2.1±0.1 g/cm3
Boiling Point: 858.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.8±3.0 kJ/mol
Flash Point: 473.2±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 152.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -3.14
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.20
Polar Surface Area: 189 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 398.5±3.0 cm3

Click to predict properties on the Chemicalize site


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