Molecule ID: 135857567

IUPAC Name: 3-[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2-[(4-sulfophenyl)diazenyl]-1H-pyrrol-3-yl]propanoic acid

Description: The molecule is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(4-sulfophenyl)diazenyl substituent. It is an azo compound and a member of dipyrrins.

SMILES: C=CC1=C(C)C(O)=N/C1=C\c1[nH]c(N=Nc2ccc(S(=O)(=O)O)cc2)c(CCC(=O)O)c1C

SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][/C][Ring1][#Branch1][=C][\C][NH1][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][=Branch1][C]

InChI: InChI=1S/C22H22N4O6S/c1-4-16-13(3)22(29)24-19(16)11-18-12(2)17(9-10-20(27)28)21(23-18)26-25-14-5-7-15(8-6-14)33(30,31)32/h4-8,11,23H,1,9-10H2,2-3H3,(H,24,29)(H,27,28)(H,30,31,32)/b19-11-,26-25?

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: 2.3