disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate hydrate

Systemtic Name: disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate hydrate Openeye Name: disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate hydrate CAS Name: disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate hydrate IUPAC Name: disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate hydrate Traditional Name: disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]besylate hydrate Formula: C26H20N2Na2O7S2 MolecularWeight: 582.55574

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=CC3=C2N=C(C=C3C4=CC=C(C=C4)S(=O)(=O)[O-])C)C(=C1)C5=CC=C(C=C5)S(=O)(=O)[O-].O.[Na+].[Na+]

Isomeric SMILES

CC1=NC2=C(C=CC3=C2N=C(C=C3C4=CC=C(C=C4)S(=O)(=O)[O-])C)C(=C1)C5=CC=C(C=C5)S(=O)(=O)[O-].O.[Na+].[Na+]

InChI

InChI=1S/C26H20N2O6S2.2Na.H2O/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34;;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;;1H2/q;2*+1;/p-2