Molecule ID: 65985

IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

Description: The molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is an organoiodine compound, a hexol and a benzenedicarboxamide.

SMILES: CN(CC(O)CO)C(=O)c1c(I)c(N=C(O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I

SELFIES: [C][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][Branch1][=N][N][=C][Branch1][C][O][C][Branch1][Ring1][C][O][C][O][=C][Branch1][C][I][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][=Branch2][I]

InChI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: -3.0