sodium; iron(2+); 4-[3-pyridin-2-yl-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate

Systemtic Name: sodium; iron(2+); 4-[3-pyridin-2-yl-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate Openeye Name: ferrous sodium 4-[3-(2-pyridyl)-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate CAS Name: sodium; iron(2+); 4-[3-(2-pyridinyl)-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate IUPAC Name: sodium; iron(2+); 4-[3-pyridin-2-yl-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate Traditional Name: ferrous sodium 4-[3-(2-pyridyl)-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]besylate Formula: C20H13FeN4NaO6S2+2 MolecularWeight: 548.30519

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)O.[Na+].[Fe+2]

Isomeric SMILES

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)O.[Na+].[Fe+2]

InChI

InChI=1S/C20H14N4O6S2.Fe.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;+2;+1/p-1