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CHEBI:63639 - tetrasulfocyanine

ChEBI IDCHEBI:63639
ChEBI Nametetrasulfocyanine
Stars
DefinitionAn organic sodium salt which is the trisodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging.
Last Modified8 October 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC32H35N2O12S4.3Na
Net Charge0
Average Mass836.872
Monoisotopic Mass836.07659
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.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H38N2O12S4.3Na/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);;;/q;3*+1/p-3
InChIKeyHAFZTWYRKGACLU-UHFFFAOYSA-K
Roles Classification
Application:
fluorescent probe  A role played by a fluorescent molecular entity used to study the microscopic environment by fluorescence spectroscopy.
ChEBI Ontology
Outgoing Relation(s)
tetrasulfocyanine (CHEBI:63639) has part tetrasulfocyanine(3−) (CHEBI:68630)
tetrasulfocyanine (CHEBI:63639) has role fluorescent probe (CHEBI:39442)
tetrasulfocyanine (CHEBI:63639) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
trisodium 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
Synonym  Source
TSCIUPAC
Manual XrefsDatabases
EP2289562Patent
Citations