3-[(2E)-2-[(2Z)-2-[2-chloranyl-3-[(E)-2-[3,3-dimethyl-1-[3-[tris(oxidanyl)-$l^{4}-sulfanyl]propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-indol-1-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-[(2Z)-2-[2-chloranyl-3-[(E)-2-[3,3-dimethyl-1-[3-[tris(oxidanyl)-$l^{4}-sulfanyl]propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-indol-1-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trihydroxy-$l^{4}-sulfanyl)propyl]indol-1-ium-2-yl]vinyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-indolin-1-yl]propane-1-sulfonate CAS Name: 3-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trihydroxy-$l^{4}-sulfanyl)propyl]-2-indol-1-iumyl]ethenyl]-1-cyclohex-2-enylidene]ethylidene]-3,3-dimethyl-1-indolyl]-1-propanesulfonate IUPAC Name: 3-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trihydroxy-$l^{4}-sulfanyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-trihydroxysulfuranylpropyl)indol-1-ium-2-yl]vinyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-indolin-1-yl]propane-1-sulfonate Formula: C36H45ClN2O6S2 MolecularWeight: 701.3353

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCS(=O)(=O)[O-])(C)C)CCC3)Cl)CCCS(O)(O)O)C

Isomeric SMILES

CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C\C=C\4/C(C5=CC=CC=C5N4CCCS(=O)(=O)[O-])(C)C)/CCC3)Cl)CCCS(O)(O)O)C

InChI

InChI=1S/C36H45ClN2O6S2/c1-35(2)28-14-5-7-16-30(28)38(22-10-24-46(40,41)42)32(35)20-18-26-12-9-13-27(34(26)37)19-21-33-36(3,4)29-15-6-8-17-31(29)39(33)23-11-25-47(43,44)45/h5-8,14-21H,9-13,22-25H2,1-4H3,(H3-,40,41,42,43,44,45)