3-[3,3-dimethyl-2-[(E)-2-phenylazanylethenyl]-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[3,3-dimethyl-2-[(E)-2-phenylazanylethenyl]-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-anilinovinyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylthio)-1-indol-1-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-anilinovinyl]-3,3-dimethyl-5-(trioxidanylthio)indol-1-ium-1-yl]propane-1-sulfonic acid Formula: C21H25N2O6S2+ MolecularWeight: 465.563

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)SOOO)[N+](=C1C=CNC3=CC=CC=C3)CCCS(=O)(=O)O)C

Isomeric SMILES

CC1(C2=C(C=CC(=C2)SOOO)[N+](=C1/C=C/NC3=CC=CC=C3)CCCS(=O)(=O)O)C

InChI

InChI=1S/C21H24N2O6S2/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)/p+1