2-[4,5-bis(bromanyl)-2,7-dinitro-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid; sodium

Systemtic Name: 2-[4,5-bis(bromanyl)-2,7-dinitro-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid; sodium Openeye Name: 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxo-xanthen-9-yl)benzoic acid; sodium CAS Name: 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxo-9-xanthenyl)benzoic acid; sodium IUPAC Name: 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzoic acid; sodium Traditional Name: 2-(4,5-dibromo-3-hydroxy-6-keto-2,7-dinitro-xanthen-9-yl)benzoic acid; sodium Formula: C20H8Br2N2NaO9 MolecularWeight: 603.08329

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])O)Br)Br)[N+](=O)[O-])C(=O)O.[Na]

Isomeric SMILES

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])O)Br)Br)[N+](=O)[O-])C(=O)O.[Na]

InChI

InChI=1S/C20H8Br2N2O9.Na/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14;/h1-6,25H,(H,27,28);