Molecule ID: 139291703

IUPAC Name: 3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

Description: The molecule is an organoammonium salt obtained by reaction of adipiodone with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. It is a contrast agent used in diagnostic imaging. It has a role as a radioopaque medium. It contains an adipiodone(2-).

SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1c(I)cc(I)c(N=C(O)CCCCC(O)=Nc2c(I)cc(I)c(C(=O)O)c2I)c1I

SELFIES: [C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[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/C20H14I6N2O6.2C7H17NO5/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;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1

Molecular Properties:
- Polar Surface Area: 374.0 Ų
- LogP: nan