CHEBI:52803 - BoBo-3(4+)

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ChEBI Name BoBo-3(4+)
ChEBI ID CHEBI:52803
Definition The cationic form of BoBo-3, a symmetrical cyanine dye.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C45H58N6S2
Net Charge +4
Average Mass 747.11200
Monoisotopic Mass 746.41424
InChI InChI=1S/C45H58N6S2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4
InChIKey FITLPWMOYIANJO-UHFFFAOYSA-N
SMILES [H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1
Roles Classification
Application(s): fluorochrome
A fluorescent dye used to stain biological specimens.
dye

(via cyanine dye )
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ChEBI Ontology
Outgoing BoBo-3(4+) (CHEBI:52803) has role fluorochrome (CHEBI:51217)
BoBo-3(4+) (CHEBI:52803) is a cyanine dye (CHEBI:37960)
BoBo-3(4+) (CHEBI:52803) is a organic cation (CHEBI:25697)
Incoming BoBo-3 (CHEBI:51882) has part BoBo-3(4+) (CHEBI:52803)
IUPAC Names
1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}
2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)
Last Modified
08 July 2010