Molecule ID: 3736

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

Description: The molecule is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It derives from an isophthalamide and a glycerol.

SMILES: COCC(O)=Nc1c(I)c(C(=O)N(C)CC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I

SELFIES: [C][O][C][C][Branch1][C][O][=N][C][=C][Branch1][C][I][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][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/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: -2.1