potassium (2'E)-2'-[(E)-3-[3,3-dimethyl-5-propanoyloxy-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethyl-spiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonate

Systemtic Name: potassium (2'E)-2'-[(E)-3-[3,3-dimethyl-5-propanoyloxy-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethyl-spiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonate Openeye Name: potassium (2'E)-2'-[(E)-3-[3,3-dimethyl-5-propanoyloxy-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethyl-spiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonate CAS Name: potassium (2'E)-2'-[(E)-3-[3,3-dimethyl-5-(1-oxopropoxy)-1-(4-sulfonatobutyl)-2-indol-1-iumyl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethyl-2-spiro[azolidin-1-ium-1,1'-indol-1-ium]sulfonate IUPAC Name: potassium (2'E)-2'-[(E)-3-[3,3-dimethyl-5-propanoyloxy-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonate Traditional Name: potassium (2'E)-5'-carbethoxy-2'-[(E)-3-[3,3-dimethyl-5-propionyloxy-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3',3'-dimethyl-spiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonate Formula: C37H46KN2O10S2+ MolecularWeight: 781.99684

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1=CC2=C(C=C1)[N+](=C(C2(C)C)C=CC=C3C(C4=C([N+]35CCCC5S(=O)(=O)[O-])C=CC(=C4)C(=O)OCC)(C)C)CCCCS(=O)(=O)[O-].[K+]

Isomeric SMILES

CCC(=O)OC1=CC2=C(C=C1)[N+](=C(C2(C)C)/C=C/C=C/3\C(C4=C([N+]35CCCC5S(=O)(=O)[O-])C=CC(=C4)C(=O)OCC)(C)C)CCCCS(=O)(=O)[O-].[K+]

InChI

InChI=1S/C37H46N2O10S2.K/c1-7-34(40)49-26-17-18-29-27(24-26)36(3,4)31(38(29)20-9-10-22-50(42,43)44)13-11-14-32-37(5,6)28-23-25(35(41)48-8-2)16-19-30(28)39(32)21-12-15-33(39)51(45,46)47;/h11,13-14,16-19,23-24,33H,7-10,12,15,20-22H2,1-6H3;/q;+1/b13-11+,32-14+;