CHEBI:63639 - tetrasulfocyanine

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ChEBI Name tetrasulfocyanine
ChEBI ID CHEBI:63639
Definition An organic sodium salt which is the trisodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H35N2Na3O12S4
Net Charge 0
Average Mass 836.85600
Monoisotopic Mass 836.07659
InChI InChI=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
InChIKey HAFZTWYRKGACLU-UHFFFAOYSA-K
SMILES [Na+].[Na+].[Na+].CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Roles Classification
Application(s): fluorescent probe
A role played by a fluorescent molecular entity used to study the microscopic environment by fluorescence spectroscopy.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
TSC IUPAC
Manual Xref Database
EP2289562 Patent
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Citations Waiting for Citations Types Sources
17329818 PubMed citation Europe PMC
18241888 PubMed citation Europe PMC
20003891 PubMed citation Europe PMC
Last Modified
08 October 2012