Molecule ID: 23672589

IUPAC Name: sodium;3,5-diacetamido-2,4,6-triiodobenzoate

Description: The molecule is the sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium. It is an organoiodine compound and an organic sodium salt. It contains an amidotrizoic acid anion.

SMILES: CC([O-])=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I.[Na+]

SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][=C][Branch1][C][C][O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C][I].[Na+1]

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);/q;+1/p-1

Molecular Properties:
- Polar Surface Area: 98.3 Ų
- LogP: nan