Molecule ID: 3730

IUPAC Name: 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

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

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

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

InChI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

Molecular Properties:
- Polar Surface Area: 200.0 Ų
- LogP: -3.0