disodium 2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoate hydrate

Systemtic Name: disodium 2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoate hydrate Openeye Name: disodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-xanthen-9-yl)benzoate hydrate CAS Name: disodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-9-xanthenyl)benzoate hydrate IUPAC Name: disodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate hydrate Traditional Name: disodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-keto-xanthen-9-yl)benzoate hydrate Formula: C20H9I4Na2O6+ MolecularWeight: 898.87928

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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)I)O)I)I)I)C(=O)[O-].O.[Na+].[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C20H8I4O5.2Na.H2O/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;;;/h1-6,25H,(H,27,28);;;1H2/q;2*+1;/p-1