triazanium 5-[(3-carboxylato-4-oxidanylidene-cyclohexa-2,5-dien-1-yl)-(3-carboxylato-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoate

Systemtic Name: triazanium 5-[(3-carboxylato-4-oxidanylidene-cyclohexa-2,5-dien-1-yl)-(3-carboxylato-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoate Openeye Name: triammonium 5-[(3-carboxylato-4-hydroxy-phenyl)-(3-carboxylato-4-oxo-cyclohexa-2,5-dien-1-yl)methyl]-2-hydroxy-benzoate CAS Name: triammonium 5-[(3-carboxylato-4-hydroxyphenyl)-(3-carboxylato-4-oxo-1-cyclohexa-2,5-dienyl)methyl]-2-hydroxybenzoate IUPAC Name: triazanium 5-[(3-carboxylato-4-hydroxyphenyl)-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-hydroxybenzoate Traditional Name: triammonium 5-[(3-carboxylato-4-hydroxy-phenyl)-(3-carboxylato-4-keto-cyclohexa-2,5-dien-1-yl)methyl]-2-hydroxy-benzoate Formula: C22H25N3O9 MolecularWeight: 475.4486

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=O)C(=CC1C(C2=CC(=C(C=C2)O)C(=O)[O-])C3=CC(=C(C=C3)O)C(=O)[O-])C(=O)[O-].[NH4+].[NH4+].[NH4+]

Isomeric SMILES

C1=CC(=O)C(=CC1C(C2=CC(=C(C=C2)O)C(=O)[O-])C3=CC(=C(C=C3)O)C(=O)[O-])C(=O)[O-].[NH4+].[NH4+].[NH4+]

InChI

InChI=1S/C22H16O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-10,19,24-25H,(H,26,27)(H,28,29)(H,30,31);3*1H3