3-[3,3-dimethyl-2-[(1E,3E)-4-phenylazanylbuta-1,3-dienyl]-5-sulfanyloxyperoxy-indol-1-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[3,3-dimethyl-2-[(1E,3E)-4-phenylazanylbuta-1,3-dienyl]-5-sulfanyloxyperoxy-indol-1-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfanyloxyperoxy-indol-1-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-mercaptooxydioxy-3,3-dimethyl-1-indol-1-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfanyloxyperoxyindol-1-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-mercaptooxyperoxy-3,3-dimethyl-indol-1-ium-1-yl]propane-1-sulfonic acid Formula: C23H27N2O6S2+ MolecularWeight: 491.60028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H26N2O6S2/c1-23(2)20-17-19(29-30-31-32)12-13-21(20)25(15-8-16-33(26,27)28)22(23)11-6-7-14-24-18-9-4-3-5-10-18/h3-7,9-14,17H,8,15-16H2,1-2H3,(H2,26,27,28,32)/p+1