Molecule ID: 139291707

IUPAC Name: 3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate

Description: The molecule is a dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is a conjugate base of an adipiodone.

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-1][C][C][C][C][C][Branch1][C][O-1][=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)/p-2

Molecular Properties:
- Polar Surface Area: 139.0 Ų
- LogP: 6.8