3-[(2E)-2-[(2Z)-2-[2-chloranyl-3-[(E)-2-[1,1-dimethyl-3-(3-oxidanidylperoxysulfanylpropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-benzo[e]indol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-[(2Z)-2-[2-chloranyl-3-[(E)-2-[1,1-dimethyl-3-(3-oxidanidylperoxysulfanylpropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-benzo[e]indol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-2-yl]vinyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-benzo[e]indol-3-yl]propane-1-sulfonate CAS Name: 3-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[3-(oxidodioxythio)propyl]-2-benzo[e]indol-3-iumyl]ethenyl]-1-cyclohex-2-enylidene]ethylidene]-1,1-dimethyl-3-benzo[e]indolyl]-1-propanesulfonate IUPAC Name: 3-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[3-(oxidoperoxythio)propyl]benz[e]indol-3-ium-2-yl]vinyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-benz[e]indol-3-yl]propane-1-sulfonate Formula: C44H46ClN2O6S2- MolecularWeight: 798.42884

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCSOO[O-])C=CC4=C(C(=CC=C5C(C6=C(N5CCCS(=O)(=O)[O-])C=CC7=CC=CC=C76)(C)C)CCC4)Cl)C

Isomeric SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCSOO[O-])/C=C/C4=C(/C(=C\C=C\5/C(C6=C(N5CCCS(=O)(=O)[O-])C=CC7=CC=CC=C76)(C)C)/CCC4)Cl)C

InChI

InChI=1S/C44H47ClN2O6S2/c1-43(2)38(46(26-10-28-54-53-52-48)36-22-18-30-12-5-7-16-34(30)40(36)43)24-20-32-14-9-15-33(42(32)45)21-25-39-44(3,4)41-35-17-8-6-13-31(35)19-23-37(41)47(39)27-11-29-55(49,50)51/h5-8,12-13,16-25H,9-11,14-15,26-29H2,1-4H3,(H-,48,49,50,51)/p-1