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CHEBI:132102 - buspirone(1+)

ChEBI IDCHEBI:132102
ChEBI Namebuspirone(1+)
Stars
DefinitionAn ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3.
Last Modified1 June 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC21H32N5O2
Net Charge+1
Average Mass386.520
Monoisotopic Mass386.25505
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1
InChIKeyQWCRAEMEVRGPNT-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
buspirone(1+) (CHEBI:132102) is a ammonium ion derivative (CHEBI:35274)
buspirone(1+) (CHEBI:132102) is conjugate acid of buspirone (CHEBI:3223)
Incoming Relation(s)
buspirone hydrochloride (CHEBI:3224) has part buspirone(1+) (CHEBI:132102)
buspirone (CHEBI:3223) is conjugate base of buspirone(1+) (CHEBI:132102)
IUPAC Name 
1-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]-4-(pyrimidin-2-yl)piperazin-1-ium