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

Systemtic Name: disodium 2-[4,5-bis(bromanyl)-2-methyl-7-nitro-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate Openeye Name: disodium 2-(4,5-dibromo-2-methyl-7-nitro-3-oxido-6-oxo-xanthen-9-yl)benzoate CAS Name: disodium 2-(4,5-dibromo-2-methyl-7-nitro-3-oxido-6-oxo-9-xanthenyl)benzoate IUPAC Name: disodium 2-(4,5-dibromo-2-methyl-7-nitro-3-oxido-6-oxoxanthen-9-yl)benzoate Traditional Name: disodium 2-(4,5-dibromo-6-keto-2-methyl-7-nitro-3-oxido-xanthen-9-yl)benzoate Formula: C21H9Br2NNa2O7 MolecularWeight: 593.0862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C2C(=C1)C(=C3C=C(C(=O)C(=C3O2)Br)[N+](=O)[O-])C4=CC=CC=C4C(=O)[O-])Br)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=C2C(=C1)C(=C3C=C(C(=O)C(=C3O2)Br)[N+](=O)[O-])C4=CC=CC=C4C(=O)[O-])Br)[O-].[Na+].[Na+]

InChI

InChI=1S/C21H11Br2NO7.2Na/c1-8-6-11-14(9-4-2-3-5-10(9)21(27)28)12-7-13(24(29)30)18(26)16(23)20(12)31-19(11)15(22)17(8)25;;/h2-7,25H,1H3,(H,27,28);;/q;2*+1/p-2