CHEBI:52299 - ToTo-3

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ChEBI Name ToTo-3
ChEBI ID CHEBI:52299
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C55H62I4N6S2
Net Charge 0
Average Mass 1378.86900
Monoisotopic Mass 1378.06562
InChI InChI=1S/C55H62N6S2.4HI/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;4*1H/q+4;;;;/p-4
InChIKey ZHCARZIOVPWZCF-UHFFFAOYSA-J
SMILES [I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C
Roles Classification
Application(s): fluorochrome
A fluorescent dye used to stain biological specimens.
dye

(via cyanine dye )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ToTo-3 (CHEBI:52299) has part ToTo-3(4+) (CHEBI:52930)
ToTo-3 (CHEBI:52299) has role fluorochrome (CHEBI:51217)
ToTo-3 (CHEBI:52299) is a cyanine dye (CHEBI:37960)
ToTo-3 (CHEBI:52299) is a organic iodide salt (CHEBI:50356)
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} tetraiodide
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) tetraiodide
Synonym Source
1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-(3-methyl-2(3H)-benzothiazolylidene)-1-propenyl)quinolinium) tetraiodide ChemIDplus
Registry Number Type Source
166196-17-4 CAS Registry Number ChemIDplus
Last Modified
06 August 2009