Molecule ID: 56927812

IUPAC Name: sodium;hydron;4-[3-pyridin-2-yl-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate

Description: The molecule is an organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It has a role as an iron chelator. It contains a ferrozine(2-).

SMILES: O=S(=O)([O-])c1ccc(-c2nc(-c3ccccn3)nnc2-c2ccc(S(=O)(=O)O)cc2)cc1.[Na+]

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][N].[Na+1]

InChI: InChI=1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);/q;+1/p-1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: nan