Molecule ID: 3742

IUPAC Name: 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

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 an acetyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound, a benzenedicarboxamide and a member of benzoic acids.

SMILES: CN=C(O)c1c(I)c(C(O)=NCC(O)=Nc2c(I)c(C(=O)O)c(I)c(C(O)=NCCO)c2I)c(I)c(N(C)C(C)=O)c1I

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

InChI: InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: 2.8