trisodium; benzene-1,2-diamine; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: trisodium; benzene-1,2-diamine; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: trisodium benzene-1,2-diamine citrate CAS Name: trisodium; benzene-1,2-diamine; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: trisodium; benzene-1,2-diamine; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: trisodium o-phenylenediamine citrate Formula: C24H29N6Na3O7 MolecularWeight: 582.49237

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)N)N.C1=CC=C(C(=C1)N)N.C1=CC=C(C(=C1)N)N.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C(=C1)N)N.C1=CC=C(C(=C1)N)N.C1=CC=C(C(=C1)N)N.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]

InChI

InChI=1S/3C6H8N2.C6H8O7.3Na/c3*7-5-3-1-2-4-6(5)8;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*1-4H,7-8H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;3*+1/p-3