Molecule ID: 3739

IUPAC Name: 3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid

Description: The molecule is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has a role as a radioopaque medium. It is an organoiodine compound, a member of benzoic acids and a secondary carboxamide. It is a conjugate acid of an adipiodone(2-).

SMILES: O=C(O)c1c(I)cc(I)c(N=C(O)CCCCC(O)=Nc2c(I)cc(I)c(C(=O)O)c2I)c1I

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

InChI: InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 5.5