(2'E)-2'-[(E)-3-[3,3-dimethyl-5-propanoyloxy-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethyl-spiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonic acid

Systemtic Name: (2'E)-2'-[(E)-3-[3,3-dimethyl-5-propanoyloxy-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethyl-spiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonic acid Openeye Name: (2'E)-2'-[(E)-3-[3,3-dimethyl-5-propanoyloxy-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethyl-spiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonic acid CAS Name: (2'E)-2'-[(E)-3-[3,3-dimethyl-5-(1-oxopropoxy)-1-(4-sulfobutyl)-2-indol-1-iumyl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethyl-2-spiro[azolidin-1-ium-1,1'-indol-1-ium]sulfonic acid IUPAC Name: (2'E)-2'-[(E)-3-[3,3-dimethyl-5-propanoyloxy-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5'-ethoxycarbonyl-3',3'-dimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonic acid Traditional Name: (2'E)-5'-carbethoxy-2'-[(E)-3-[3,3-dimethyl-5-propionyloxy-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3',3'-dimethyl-spiro[azolidin-1-ium-1,1'-indol-1-ium]-2-sulfonic acid Formula: C37H48N2O10S2+2 MolecularWeight: 744.91442

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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

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

InChI

InChI=1S/C37H46N2O10S2/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/p+2/b13-11+,32-14+