trisodium; azane; hexanedioic acid; 2-sulfonatobenzene-1,3-dicarboxylate

Systemtic Name: trisodium; azane; hexanedioic acid; 2-sulfonatobenzene-1,3-dicarboxylate Openeye Name: trisodium; ammonia; hexanedioic acid; 2-sulfonatobenzene-1,3-dicarboxylate CAS Name: trisodium; ammonia; hexanedioic acid; 2-sulfonatobenzene-1,3-dicarboxylate IUPAC Name: trisodium; azane; hexanedioic acid; 2-sulfonatobenzene-1,3-dicarboxylate Traditional Name: trisodium; adipic acid; ammonia; 2-sulfonatoisophthalate Formula: C26H48N6Na3O19S-3 MolecularWeight: 849.72243

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H6O7S.3C6H9O4.6H3N.3Na/c9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15;3*7-5(8)3-1-2-4-6(9)10;;;;;;;;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*3H,1-2,4H2,(H,7,8)(H,9,10);6*1H3;;;/q;3*-1;;;;;;;3*+1/p-3