sodium 5-oxidanyl-4-[(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methylamino]-7-sulfo-naphthalene-2-sulfonate hydrate

Systemtic Name: sodium 5-oxidanyl-4-[(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methylamino]-7-sulfo-naphthalene-2-sulfonate hydrate Openeye Name: sodium 5-hydroxy-4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]-7-sulfo-naphthalene-2-sulfonate hydrate CAS Name: sodium 5-hydroxy-4-[(6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-7-sulfo-2-naphthalenesulfonate hydrate IUPAC Name: sodium 5-hydroxy-4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]-7-sulfonaphthalene-2-sulfonate hydrate Traditional Name: sodium 5-hydroxy-4-[(6-ketocyclohexa-2,4-dien-1-ylidene)methylamino]-7-sulfo-naphthalene-2-sulfonate hydrate Formula: C17H14NNaO9S2 MolecularWeight: 463.41413

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CNC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C=C3O)S(=O)(=O)O)C(=O)C=C1.O.[Na+]

Isomeric SMILES

C1=CC(=CNC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C=C3O)S(=O)(=O)O)C(=O)C=C1.O.[Na+]

InChI

InChI=1S/C17H13NO8S2.Na.H2O/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;;/h1-9,18,20H,(H,21,22,23)(H,24,25,26);;1H2/q;+1;/p-1