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CHEBI:68631 - tetrasulfocyanine acid

ChEBI IDCHEBI:68631
ChEBI Nametetrasulfocyanine acid
Stars
DefinitionA arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain.
Last Modified8 October 2012
Submitternamrata
DownloadsMolfile
FormulaC32H38N2O12S4
Net Charge0
Average Mass770.926
Monoisotopic Mass770.13076
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)
InChIKeyWKWHOLCUESSZIQ-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
tetrasulfocyanine acid (CHEBI:68631) is a arenesulfonic acid (CHEBI:33555)
tetrasulfocyanine acid (CHEBI:68631) is a iminium betaine (CHEBI:35285)
tetrasulfocyanine acid (CHEBI:68631) is a indoles (CHEBI:24828)
tetrasulfocyanine acid (CHEBI:68631) is conjugate acid of tetrasulfocyanine(3−) (CHEBI:68630)
Incoming Relation(s)
tetrasulfocyanine(3−) (CHEBI:68630) is conjugate base of tetrasulfocyanine acid (CHEBI:68631)
IUPAC Name 
2-(2-{(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2H-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-5-sulfo-3H-indolium-1-yl)ethanesulfonate
Registry NumbersSources
Reaxys:21233641Reaxys