ChemSpider 2D Image | Iobitridol | C20H28I3N3O9

Iobitridol

  • Molecular FormulaC20H28I3N3O9
  • Average mass835.164 Da
  • Monoisotopic mass834.895935 Da
  • ChemSpider ID59379

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

1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)-1-oxopropyl]amino]-2,4,6-triiodo-N1,N3-dimethyl- [ACD/Index Name]
136949-58-1 [RN]
182ECH14UH
7040
Iobitridol [INN] [Wiki]
N,N'-Bis(2,3-dihydroxypropyl)-5-((5-hydroxy-2-(hydroxymethyl)-1-oxopropyl)amino)-2,4,6-triiodo-N,N'-dimethyl-1,3-benzenedicarboxamide
N,N'-Bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiod-N,N'-dimethylisophthalamid [German] [ACD/IUPAC Name]
N,N'-bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N,N'-dimethylbenzene-1,3-dicarboxamide
N,N'-Bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxyméthyl)propanoyl]amino}-2,4,6-triiodo-N,N'-diméthylisophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N,N'-dimethylisophthalamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01181 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A benzenedicarboxamide compound having <element>N</element>-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)pro panimido at position 5. ChEBI CHEBI:31701
      A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)pro; panimido at posit ion 5. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31701

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.2±0.1 g/cm3
Boiling Point: 1010.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.6±3.0 kJ/mol
Flash Point: 565.2±34.3 °C
Index of Refraction: 1.726
Molar Refractivity: 152.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -3.23
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): -2.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 191 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 85.8±3.0 dyne/cm
Molar Volume: 384.5±3.0 cm3

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