EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:52930 - ToTo-3(4+)

ChEBI IDCHEBI:52930
ChEBI NameToTo-3(4+)
Stars
DefinitionThe tetracation of ToTo-3 dye.
Last Modified6 August 2009
SubmitterSteve
DownloadsMolfile
FormulaC55H62N6S2
Net Charge+4
Average Mass871.277
Monoisotopic Mass870.44554
SMILES[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc32)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C
InChIInChI=1S/C55H62N6S2/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3/q+4
InChIKeyIXZUKZCSVKLTKA-UHFFFAOYSA-N
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
ToTo-3(4+) (CHEBI:52930) has role fluorochrome (CHEBI:51217)
ToTo-3(4+) (CHEBI:52930) is a benzothiazolium ion (CHEBI:52838)
ToTo-3(4+) (CHEBI:52930) is a cyanine dye (CHEBI:37960)
ToTo-3(4+) (CHEBI:52930) is a iminium ion (CHEBI:35286)
ToTo-3(4+) (CHEBI:52930) is a quinolinium ion (CHEBI:52837)
Incoming Relation(s)
ToTo-3 (CHEBI:52299) has part ToTo-3(4+) (CHEBI:52930)
IUPAC Names 
1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium}
2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)
Synonyms  Source
ToTo-3 cationChEBI
ToTo-3 tetracationChEBI