6-[2,3-dimethyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid

Systemtic Name: 6-[2,3-dimethyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid Openeye Name: 6-[2,3-dimethyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid CAS Name: 6-[2,3-dimethyl-1-(3-sulfopropyl)-5-(trioxidanylthio)-3-indol-1-iumyl]hexanoic acid IUPAC Name: 6-[2,3-dimethyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid Traditional Name: 6-[2,3-dimethyl-1-(3-sulfopropyl)-5-(trioxidanylthio)indol-1-ium-3-yl]hexanoic acid Formula: C19H28NO8S2+ MolecularWeight: 462.55752

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(C1(C)CCCCCC(=O)O)C=C(C=C2)SOOO)CCCS(=O)(=O)O

Isomeric SMILES

CC1=[N+](C2=C(C1(C)CCCCCC(=O)O)C=C(C=C2)SOOO)CCCS(=O)(=O)O

InChI

InChI=1S/C19H27NO8S2/c1-14-19(2,10-5-3-4-7-18(21)22)16-13-15(29-28-27-23)8-9-17(16)20(14)11-6-12-30(24,25)26/h8-9,13H,3-7,10-12H2,1-2H3,(H2-,21,22,23,24,25,26)/p+1