2,5-bis(3-azanylidene-2-oxidanyl-5-sulfo-cyclohexa-1,5-dien-1-yl)hexanedioic acid

Systemtic Name: 2,5-bis(3-azanylidene-2-oxidanyl-5-sulfo-cyclohexa-1,5-dien-1-yl)hexanedioic acid Openeye Name: 2,5-bis(2-hydroxy-3-imino-5-sulfo-cyclohexa-1,5-dien-1-yl)hexanedioic acid CAS Name: 2,5-bis(2-hydroxy-3-imino-5-sulfo-1-cyclohexa-1,5-dienyl)hexanedioic acid IUPAC Name: 2,5-bis(2-hydroxy-3-imino-5-sulfocyclohexa-1,5-dien-1-yl)hexanedioic acid Traditional Name: 2,5-bis(2-hydroxy-3-imino-5-sulfo-cyclohexa-1,5-dien-1-yl)adipic acid Formula: C18H20N2O12S2 MolecularWeight: 520.4876

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=CC(=C(C1=N)O)C(CCC(C2=C(C(=N)CC(=C2)S(=O)(=O)O)O)C(=O)O)C(=O)O)S(=O)(=O)O

Isomeric SMILES

C1C(=CC(=C(C1=N)O)C(CCC(C2=C(C(=N)CC(=C2)S(=O)(=O)O)O)C(=O)O)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C18H20N2O12S2/c19-13-5-7(33(27,28)29)3-11(15(13)21)9(17(23)24)1-2-10(18(25)26)12-4-8(34(30,31)32)6-14(20)16(12)22/h3-4,9-10,19-22H,1-2,5-6H2,(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)