chempirical

Sodium diatrizoate

C11H8I3N2NaO4CAS 737-31-5635.90 g/mol

Open in Covalent MOL file
OHNIHNOIO−OINa+
Aryl halideCarboxylic acid

Properties

Molecular formula
C11H8I3N2NaO4
Molar mass
635.90 g/mol
Exact mass
635.7516 Da
Melting point
261 °C
logP
4.03Crippen estimate
Polar surface area
102.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
737-31-5
SMILES
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I.[Na+]
InChIKey
TZLFDYTXCSSIIO-UHFFFAOYSA-N
InChI
InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

20 names · show all
  • Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, sodium salt (1:1)
  • Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, monosodium salt
  • Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, monosodium salt
  • Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, sodium salt
  • Diatrizoate sodium
  • Hypaque
  • Hypaque sodium
  • Sodium amidotrizoate
  • Sodium 3,5-diacetamido-2,4,6-triiodobenzoate
  • Triombrine
  • Triombrin
  • Hypaque 50
  • 3,5-Diacetamido-2,4,6-triiodobenzoic acid sodium salt
  • Urografic acid sodium salt
  • Radioselectan
  • Urografin S
  • Urovist 300
  • Urographing 370
  • Urovist sodium
  • Urovist sodium 300

Work with Sodium diatrizoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Diatrizoic acid dihydrate50978-11-5Hydrate Diatrizoate117-96-4Free acid Meglumine diatrizoate131-49-7Salt

Similar compounds

Sodium 4-acetamidobenzene-1-sulfinate15898-43-834 % similar Sodium benzoate532-32-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook