Molecule ID: 12598086

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

Description: The molecule is the dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media. It has a role as a radioopaque medium. It contains an amidotrizoic acid.

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

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].[O].[O]

InChI: InChI=1S/C11H9I3N2O4.2H2O/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);2*1H2

Molecular Properties:
- Polar Surface Area: 97.5 Ų
- LogP: nan