[(2Z)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-yl]methanesulfonic acid

Systemtic Name: [(2Z)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-yl]methanesulfonic acid Openeye Name: [(2Z)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(trioxidanylsulfanyl)indolin-1-yl]methanesulfonic acid CAS Name: [(2Z)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)-2-benzo[e]indol-3-iumyl]prop-2-enylidene]-3,3-dimethyl-5-(trioxidanylthio)-1-indolyl]methanesulfonic acid IUPAC Name: [(2Z)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-yl]methanesulfonic acid Traditional Name: [(2Z)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)benz[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(trioxidanylthio)indolin-1-yl]methanesulfonic acid Formula: C29H31N2O9S3+ MolecularWeight: 647.75944

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)SOOO)N(C1=CC=CC3=[N+](C4=C(C3(C)C)C5=CC=CC=C5C=C4)CS(=O)(=O)O)CS(=O)(=O)O)C

Isomeric SMILES

CC\1(C2=C(C=CC(=C2)SOOO)N(/C1=C\C=C\C3=[N+](C4=C(C3(C)C)C5=CC=CC=C5C=C4)CS(=O)(=O)O)CS(=O)(=O)O)C

InChI

InChI=1S/C29H30N2O9S3/c1-28(2)22-16-20(41-40-39-32)13-15-23(22)30(17-42(33,34)35)25(28)10-7-11-26-29(3,4)27-21-9-6-5-8-19(21)12-14-24(27)31(26)18-43(36,37)38/h5-16H,17-18H2,1-4H3,(H2-,32,33,34,35,36,37,38)/p+1