Molecule ID: 2140

IUPAC Name: 3,5-diacetamido-2,4,6-triiodobenzoic acid

Description: The molecule is a member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a member of benzoic acids and a member of acetamides. It is a conjugate acid of an amidotrizoic acid anion.

SMILES: CC(O)=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I

SELFIES: [C][C][Branch1][C][O][=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]

InChI: InChI=1S/C11H9I3N2O4/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)

Molecular Properties:
- Polar Surface Area: 95.5 Ų
- LogP: 1.8