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CHEBI:145665 - pibutidine(1+)

ChEBI IDCHEBI:145665
ChEBI Namepibutidine(1+)
Stars
DefinitionA piperidinium ion resulting from the protonation of the piperidine nitrogen of pibutidine; major species at pH 7.3.
Last Modified12 December 2019
SubmitterAdnan
DownloadsMolfile
FormulaC19H25N4O3
Net Charge+1
Average Mass357.434
Monoisotopic Mass357.19212
SMILESNc1c(NC/C=C\COc2cc(C[NH+]3CCCCC3)ccn2)c(=O)c1=O
InChIInChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/p+1/b5-2-
InChIKeyXMDYZASWLGWIPL-DJWKRKHSSA-O
ChEBI Ontology
Outgoing Relation(s)
pibutidine(1+) (CHEBI:145665) is a piperidinium ion (CHEBI:48633)
pibutidine(1+) (CHEBI:145665) is conjugate acid of pibutidine (CHEBI:145662)
Incoming Relation(s)
pibutidine hydrochloride (CHEBI:32000) has part pibutidine(1+) (CHEBI:145665)
pibutidine (CHEBI:145662) is conjugate base of pibutidine(1+) (CHEBI:145665)
IUPAC Name 
1-{[2-({(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy)pyridin-4-yl]methyl}piperidinium
Synonym  Source
pibutidine cationChEBI