(2'E)-2'-[(E)-3-[1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1',1',2-trimethyl-spiro[azetidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate

Systemtic Name: (2'E)-2'-[(E)-3-[1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1',1',2-trimethyl-spiro[azetidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate Openeye Name: (2'E)-2'-[(E)-3-[1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1',1',2-trimethyl-spiro[azetidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate CAS Name: (2'E)-2'-[(E)-3-[1,1-dimethyl-3-(3-sulfonatobutyl)-2-benzo[e]indol-3-iumyl]prop-2-enylidene]-1',1',2-trimethyl-2-spiro[azetidin-1-ium-1,3'-benzo[e]indol-3-ium]sulfonate IUPAC Name: (2'E)-2'-[(E)-3-[1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1',1',2-trimethylspiro[azetidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate Traditional Name: (2'E)-2'-[(E)-3-[1,1-dimethyl-3-(3-sulfonatobutyl)benz[e]indol-3-ium-2-yl]prop-2-enylidene]-1',1',2-trimethyl-spiro[azetidin-1-ium-1,3'-benz[e]indol-3-ium]-2-sulfonate Formula: C39H42N2O6S2 MolecularWeight: 698.89058

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC[N+]1=C(C(C2=C1C=CC3=CC=CC=C32)(C)C)C=CC=C4C(C5=C([N+]46CCC6(C)S(=O)(=O)[O-])C=CC7=CC=CC=C75)(C)C)S(=O)(=O)[O-]

Isomeric SMILES

CC(CC[N+]1=C(C(C2=C1C=CC3=CC=CC=C32)(C)C)/C=C/C=C/4\C(C5=C([N+]46CCC6(C)S(=O)(=O)[O-])C=CC7=CC=CC=C75)(C)C)S(=O)(=O)[O-]

InChI

InChI=1S/C39H42N2O6S2/c1-26(48(42,43)44)22-24-40-31-20-18-27-12-7-9-14-29(27)35(31)37(2,3)33(40)16-11-17-34-38(4,5)36-30-15-10-8-13-28(30)19-21-32(36)41(34)25-23-39(41,6)49(45,46)47/h7-21,26H,22-25H2,1-6H3/b16-11+,34-17+