2-(3-azanyl-6-azanylidene-4,5-disulfo-xanthen-9-yl)-4-methoxycarbonyl-benzoic acid

Systemtic Name: 2-(3-azanyl-6-azanylidene-4,5-disulfo-xanthen-9-yl)-4-methoxycarbonyl-benzoic acid Openeye Name: 2-(3-amino-6-imino-4,5-disulfo-xanthen-9-yl)-4-methoxycarbonyl-benzoic acid CAS Name: 2-(3-amino-6-imino-4,5-disulfo-9-xanthenyl)-4-methoxycarbonylbenzoic acid IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid Traditional Name: 2-(3-amino-6-imino-4,5-disulfo-xanthen-9-yl)-4-carbomethoxy-benzoic acid Formula: C22H16N2O11S2 MolecularWeight: 548.49924

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O

InChI

InChI=1S/C22H16N2O11S2/c1-34-22(27)9-2-3-10(21(25)26)13(8-9)16-11-4-6-14(23)19(36(28,29)30)17(11)35-18-12(16)5-7-15(24)20(18)37(31,32)33/h2-8,23H,24H2,1H3,(H,25,26)(H,28,29,30)(H,31,32,33)