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CHEBI:68630 - tetrasulfocyanine(3−)

ChEBI IDCHEBI:68630
ChEBI Nametetrasulfocyanine(3−)
Stars
ASCII Nametetrasulfocyanine(3-)
DefinitionAn organosulfonate oxoanion which is the trianion obtained by the deprotonation of the sulfo groups of tetrasulfocyanine acid.
Last Modified8 October 2012
Submitternamrata
DownloadsMolfile
FormulaC32H35N2O12S4
Net Charge-3
Average Mass767.902
Monoisotopic Mass767.10893
SMILESCC(/C=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p-3
InChIKeyWKWHOLCUESSZIQ-UHFFFAOYSA-K
ChEBI Ontology
Outgoing Relation(s)
tetrasulfocyanine(3−) (CHEBI:68630) is a organosulfonate oxoanion (CHEBI:33554)
tetrasulfocyanine(3−) (CHEBI:68630) is conjugate base of tetrasulfocyanine acid (CHEBI:68631)
Incoming Relation(s)
tetrasulfocyanine (CHEBI:63639) has part tetrasulfocyanine(3−) (CHEBI:68630)
tetrasulfocyanine acid (CHEBI:68631) is conjugate acid of tetrasulfocyanine(3−) (CHEBI:68630)
IUPAC Name 
2-{(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)-1,3-dihydro-2H-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(2-sulfonatoethyl)-3H-indolium-5-sulfonate