(2Z)-1-[4-[1-(2-hydroxyethyl)-3-oxidanylidene-aziridin-2-yl]butyl]-3,3-dimethyl-2-[(2E,4E)-5-[1,3,3-trimethyl-6-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-6-sulfonic acid

Systemtic Name: (2Z)-1-[4-[1-(2-hydroxyethyl)-3-oxidanylidene-aziridin-2-yl]butyl]-3,3-dimethyl-2-[(2E,4E)-5-[1,3,3-trimethyl-6-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-6-sulfonic acid Openeye Name: (2Z)-1-[4-[1-(2-hydroxyethyl)-3-oxo-aziridin-2-yl]butyl]-3,3-dimethyl-2-[(2E,4E)-5-[1,3,3-trimethyl-6-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indoline-6-sulfonic acid CAS Name: (2Z)-1-[4-[1-(2-hydroxyethyl)-3-oxo-2-aziridinyl]butyl]-3,3-dimethyl-2-[(2E,4E)-5-[1,3,3-trimethyl-6-(trioxidanylthio)-2-indol-1-iumyl]penta-2,4-dienylidene]-6-indolesulfonic acid IUPAC Name: (2Z)-1-[4-[1-(2-hydroxyethyl)-3-oxoaziridin-2-yl]butyl]-3,3-dimethyl-2-[(2E,4E)-5-[1,3,3-trimethyl-6-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-6-sulfonic acid Traditional Name: (2Z)-1-[4-[1-(2-hydroxyethyl)-3-keto-ethylenimin-2-yl]butyl]-3,3-dimethyl-2-[(2E,4E)-5-[1,3,3-trimethyl-6-(trioxidanylthio)indol-1-ium-2-yl]penta-2,4-dienylidene]indoline-6-sulfonic acid Formula: C34H42N3O8S2+ MolecularWeight: 684.84258

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=C(C=C2)SOOO)[N+](=C1C=CC=CC=C3C(C4=C(N3CCCCC5C(=O)N5CCO)C=C(C=C4)S(=O)(=O)O)(C)C)C)C

Isomeric SMILES

CC1(C2=C(C=C(C=C2)SOOO)[N+](=C1/C=C/C=C/C=C\3/C(C4=C(N3CCCCC5C(=O)N5CCO)C=C(C=C4)S(=O)(=O)O)(C)C)C)C

InChI

InChI=1S/C34H41N3O8S2/c1-33(2)25-16-14-23(46-45-44-40)21-28(25)35(5)30(33)12-7-6-8-13-31-34(3,4)26-17-15-24(47(41,42)43)22-29(26)36(31)18-10-9-11-27-32(39)37(27)19-20-38/h6-8,12-17,21-22,27,38H,9-11,18-20H2,1-5H3,(H-,40,41,42,43)/p+1