disodium 2-[2,4,5,7-tetrakis(bromanyl)-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate diphosphate

Systemtic Name: disodium 2-[2,4,5,7-tetrakis(bromanyl)-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate diphosphate Openeye Name: disodium 2-(2,4,5,7-tetrabromo-3-oxido-6-oxo-xanthen-9-yl)benzoate diphosphate CAS Name: disodium 2-(2,4,5,7-tetrabromo-3-oxido-6-oxo-9-xanthenyl)benzoate diphosphate IUPAC Name: disodium 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate diphosphate Traditional Name: disodium 2-(2,4,5,7-tetrabromo-3-keto-6-oxido-xanthen-9-yl)benzoate diphosphate Formula: C20H6Br4Na2O13P2-6 MolecularWeight: 881.796902

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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)Br)[O-])Br)Br)Br)C(=O)[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Na+].[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C20H8Br4O5.2Na.2H3O4P/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;;2*1-5(2,3)4/h1-6,25H,(H,27,28);;;2*(H3,1,2,3,4)/q;2*+1;;/p-8