3-[2-carboxyethyl-[4-[(3E)-3-(4-dimethylazaniumylidene-2-oxidanyl-cyclohexa-2,5-dien-1-ylidene)-2-oxidanyl-4-oxidanylidene-cyclobuten-1-yl]-3-oxidanyl-phenyl]amino]propane-1-sulfonate

Systemtic Name: 3-[2-carboxyethyl-[4-[(3E)-3-(4-dimethylazaniumylidene-2-oxidanyl-cyclohexa-2,5-dien-1-ylidene)-2-oxidanyl-4-oxidanylidene-cyclobuten-1-yl]-3-oxidanyl-phenyl]amino]propane-1-sulfonate Openeye Name: 3-[N-(2-carboxyethyl)-4-[(3E)-3-(4-dimethyliminio-2-hydroxy-cyclohexa-2,5-dien-1-ylidene)-2-hydroxy-4-oxo-cyclobuten-1-yl]-3-hydroxy-anilino]propane-1-sulfonate CAS Name: 3-[N-(2-carboxyethyl)-4-[(3E)-3-(4-dimethyliminio-2-hydroxy-1-cyclohexa-2,5-dienylidene)-2-hydroxy-4-oxo-1-cyclobutenyl]-3-hydroxyanilino]-1-propanesulfonate IUPAC Name: 3-[N-(2-carboxyethyl)-4-[(3E)-3-(4-dimethylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]propane-1-sulfonate Traditional Name: 3-[N-(2-carboxyethyl)-4-[(3E)-3-(4-dimethyliminio-2-hydroxy-cyclohexa-2,5-dien-1-ylidene)-2-hydroxy-4-keto-cyclobuten-1-yl]-3-hydroxy-anilino]propane-1-sulfonate Formula: C24H26N2O9S MolecularWeight: 518.53624

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](=C1C=CC(=C2C(=C(C2=O)C3=C(C=C(C=C3)N(CCCS(=O)(=O)[O-])CCC(=O)O)O)O)C(=C1)O)C

Isomeric SMILES

C[N+](=C1C=C/C(=C\2/C(=C(C2=O)C3=C(C=C(C=C3)N(CCCS(=O)(=O)[O-])CCC(=O)O)O)O)/C(=C1)O)C

InChI

InChI=1S/C24H26N2O9S/c1-25(2)14-4-6-16(18(27)12-14)21-23(31)22(24(21)32)17-7-5-15(13-19(17)28)26(10-8-20(29)30)9-3-11-36(33,34)35/h4-7,12-13H,3,8-11H2,1-2H3,(H4,27,28,29,30,31,32,33,34,35)