EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:52888 - PoPo-3(4+)

ChEBI IDCHEBI:52888
ChEBI NamePoPo-3(4+)
Stars
DefinitionThe tetracation of PoPo-1 dye.
Last Modified8 July 2010
SubmitterSteve
DownloadsMolfile
FormulaC45H58N6O2
Net Charge+4
Average Mass714.999
Monoisotopic Mass714.45993
SMILES[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])C([H])=C([H])c3oc4ccccc4[n+]3C)C=C2)C=C1)C([H])=C([H])c1oc2ccccc2[n+]1C
InChIInChI=1S/C45H58N6O2/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
InChIKeySLTZZOSPGYEHBN-UHFFFAOYSA-N
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
PoPo-3(4+) (CHEBI:52888) has role fluorochrome (CHEBI:51217)
PoPo-3(4+) (CHEBI:52888) is a benzoxazolium ion (CHEBI:52841)
PoPo-3(4+) (CHEBI:52888) is a cyanine dye (CHEBI:37960)
PoPo-3(4+) (CHEBI:52888) is a pyridinium ion (CHEBI:50334)
PoPo-3(4+) (CHEBI:52888) is a quaternary ammonium ion (CHEBI:35267)
Incoming Relation(s)
PoPo-3 (CHEBI:52220) is a PoPo-3(4+) (CHEBI:52888)
IUPAC Names 
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-benzoxazol-3-ium)
1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}
Synonym  Source
PoPo-3 cationChEBI