Molecule ID: 34536

IUPAC Name: 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

Description: The molecule is an organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is a dicarboxylic acid monoamide, a member of acetamides, an organoiodine compound and a member of benzoic acids.

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

SELFIES: [C][C][Branch1][C][O][=N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][I][C][Branch1][=Branch2][C][Branch1][C][O][=N][C][C][O][=C][Ring1][P][I]

InChI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 1.2