Molecule ID: 3724

IUPAC Name: 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Description: The molecule is a dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has a role as a radioopaque medium.

SMILES: CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I

SELFIES: [C][C][=Branch1][C][=O][N][Branch2][Branch1][O][C][C][Branch1][C][O][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][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][C][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][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/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)

Molecular Properties:
- Polar Surface Area: 339.0 Ų
- LogP: -3.4