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CHEBI:52298 - ToTo-1

Default Structure
ChEBI IDCHEBI:52298
ChEBI NameToTo-1
Stars
Last Modified6 August 2009
SubmitterInma Spiteri
DownloadsMolfile
FormulaC49H58N6S2.4I
Net Charge0
Average Mass1302.795
Monoisotopic Mass1302.03433
SMILES[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc32)c2ccccc12.[I-].[I-].[I-].[I-]
InChIInChI=1S/C49H58N6S2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4
InChIKeyMZZINWWGSYUHGU-UHFFFAOYSA-J
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
ToTo-1 (CHEBI:52298) has part ToTo-1(4+) (CHEBI:52929)
ToTo-1 (CHEBI:52298) has role fluorochrome (CHEBI:51217)
ToTo-1 (CHEBI:52298) is a cyanine dye (CHEBI:37960)
ToTo-1 (CHEBI:52298) is a organic iodide salt (CHEBI:50356)
IUPAC Names 
1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide
2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide
Synonym  Source
1,1'-(4,4,7,7-Tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-thiazole)-2-methylidene)-quinolinium tetraiodideChemIDplus
Registry NumbersSources
CAS:143413-84-7ChemIDplus