disodium 4-[(7-phenyl-3-sulfonato-benzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonate

Systemtic Name: disodium 4-[(7-phenyl-3-sulfonato-benzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonate Openeye Name: disodium 4-[(7-phenyl-3-sulfonato-benzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonate CAS Name: disodium 4-[(7-phenyl-3-sulfonato-5-benzo[a]phenazin-7-iumyl)amino]benzene-1,3-disulfonate IUPAC Name: disodium 4-[(7-phenyl-3-sulfonatobenzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonate Traditional Name: disodium 4-[(7-phenyl-3-sulfonato-benzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonate Formula: C28H17N3Na2O9S3 MolecularWeight: 681.62382

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C28H19N3O9S3.2Na/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17;;/h1-16H,(H3,32,33,34,35,36,37,38,39,40);;/q;2*+1/p-2