(2'Z)-2'-[(E)-3-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)-6-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3',3'-dimethyl-spiro[azetidin-1-ium-1,1'-indol-1-ium]-2,4',6'-trisulfonic acid

Systemtic Name: (2'Z)-2'-[(E)-3-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)-6-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3',3'-dimethyl-spiro[azetidin-1-ium-1,1'-indol-1-ium]-2,4',6'-trisulfonic acid Openeye Name: (2'Z)-2'-[(E)-3-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)-6-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3',3'-dimethyl-spiro[azetidin-1-ium-1,1'-indol-1-ium]-2,4',6'-trisulfonic acid CAS Name: (2'Z)-2'-[(E)-3-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)-6-(trioxidanylthio)-2-indol-1-iumyl]prop-2-enylidene]-3',3'-dimethylspiro[azetidin-1-ium-1,1'-indol-1-ium]-2,4',6'-trisulfonic acid IUPAC Name: (2'Z)-2'-[(E)-3-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)-6-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3',3'-dimethylspiro[azetidin-1-ium-1,1'-indol-1-ium]-2,4',6'-trisulfonic acid Traditional Name: (2'Z)-2'-[(E)-3-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)-6-(trioxidanylthio)indol-1-ium-2-yl]prop-2-enylidene]-3',3'-dimethyl-spiro[azetidin-1-ium-1,1'-indol-1-ium]-2,4',6'-trisulfonic acid Formula: C29H36N2O18S6+2 MolecularWeight: 892.98874

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=[N+](C2=CC(=CC(=C21)S(=O)(=O)O)SOOO)CCCS(=O)(=O)O)C=CC=C3C(C4=C(C=C(C=C4[N+]35CCC5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)(C)C)C

Isomeric SMILES

CC1(C(=[N+](C2=CC(=CC(=C21)S(=O)(=O)O)SOOO)CCCS(=O)(=O)O)/C=C/C=C\3/C(C4=C(C=C(C=C4[N+]35CCC5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)(C)C)C

InChI

InChI=1S/C29H34N2O18S6/c1-28(2)23(30(10-6-12-51(33,34)35)19-13-17(50-49-48-32)14-21(26(19)28)53(39,40)41)7-5-8-24-29(3,4)27-20(31(24)11-9-25(31)55(45,46)47)15-18(52(36,37)38)16-22(27)54(42,43)44/h5,7-8,13-16,25H,6,9-12H2,1-4H3,(H4-2,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47)/p+2/b7-5+,24-8-