trisodium; gallium-68(3+); 3-oxidanidyl-4-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonate

Systemtic Name: trisodium; gallium-68(3+); 3-oxidanidyl-4-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: trisodium; gallium-68(3+); 4-hydroxy-3-oxido-9,10-dioxo-anthracene-2-sulfonate CAS Name: trisodium; gallium-68(3+); 4-hydroxy-3-oxido-9,10-dioxo-2-anthracenesulfonate IUPAC Name: trisodium; gallium-68(3+); 4-hydroxy-3-oxido-9,10-dioxoanthracene-2-sulfonate Traditional Name: trisodium; gallium-68(3+); 4-hydroxy-9,10-diketo-3-oxido-anthracene-2-sulfonate Formula: C42H18GaNa3O21S3 MolecularWeight: 1091.672013

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)[O-])S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)[O-])S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Ga+3]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)[O-])S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)[O-])S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[68Ga+3]

InChI

InChI=1S/3C14H8O7S.Ga.3Na/c3*15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;;;;/h3*1-5,17-18H,(H,19,20,21);;;;/q;;;+3;3*+1/p-6/i;;;1-2;;;