3-(3-azanyl-6-azanylidene-4,5-disulfonato-xanthen-9-yl)-4-carboxy-benzoate

Systemtic Name: 3-(3-azanyl-6-azanylidene-4,5-disulfonato-xanthen-9-yl)-4-carboxy-benzoate Openeye Name: 3-(3-amino-6-imino-4,5-disulfonato-xanthen-9-yl)-4-carboxy-benzoate CAS Name: 3-(3-amino-6-imino-4,5-disulfonato-9-xanthenyl)-4-carboxybenzoate IUPAC Name: 3-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-4-carboxybenzoate Traditional Name: 3-(3-amino-6-imino-4,5-disulfonato-xanthen-9-yl)-4-carboxy-benzoate Formula: C21H11N2O11S2-3 MolecularWeight: 531.44884

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)[O-])C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=C(C=C1C(=O)[O-])C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O

InChI

InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33)/p-3