sodium 3-[3,3-dimethyl-5-oxidanidylperoxysulfanyl-2-[(E)-2-phenylazanylethenyl]indol-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: sodium 3-[3,3-dimethyl-5-oxidanidylperoxysulfanyl-2-[(E)-2-phenylazanylethenyl]indol-1-ium-1-yl]propane-1-sulfonate Openeye Name: sodium 3-[2-[(E)-2-anilinovinyl]-3,3-dimethyl-5-oxidoperoxysulfanyl-indol-1-ium-1-yl]propane-1-sulfonate CAS Name: sodium 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(oxidodioxythio)-1-indol-1-iumyl]-1-propanesulfonate IUPAC Name: sodium 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate Traditional Name: sodium 3-[2-[(E)-2-anilinovinyl]-3,3-dimethyl-5-(oxidoperoxythio)indol-1-ium-1-yl]propane-1-sulfonate Formula: C21H23N2NaO6S2 MolecularWeight: 486.53689

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)SOO[O-])[N+](=C1C=CNC3=CC=CC=C3)CCCS(=O)(=O)[O-])C.[Na+]

Isomeric SMILES

CC1(C2=C(C=CC(=C2)SOO[O-])[N+](=C1/C=C/NC3=CC=CC=C3)CCCS(=O)(=O)[O-])C.[Na+]

InChI

InChI=1S/C21H24N2O6S2.Na/c1-21(2)18-15-17(30-29-28-24)9-10-19(18)23(13-6-14-31(25,26)27)20(21)11-12-22-16-7-4-3-5-8-16;/h3-5,7-12,15H,6,13-14H2,1-2H3,(H2,24,25,26,27);/q;+1/p-1