Molecule ID: 65492

IUPAC Name: 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-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 (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide, an organoiodine compound and a pentol.

SMILES: C[C@H](O)C(O)=Nc1c(I)c(C(O)=NC(CO)CO)c(I)c(C(O)=NC(CO)CO)c1I

SELFIES: [C][C@H1][Branch1][C][O][C][Branch1][C][O][=N][C][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][Branch1][Ring1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][Branch2][I]

InChI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 188.0 Ų
- LogP: -2.4