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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:132102 - buspirone(1+)
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ChEBI Ontology
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ChEBI Name
buspirone(1+)
ChEBI ID
CHEBI:132102
Definition
An 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.
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This entity has been manually annotated by the ChEBI Team.
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Molfile
Formula
C21H32N5O2
Net Charge
+1
Average Mass
386.512
Monoisotopic Mass
386.25505
InChI
InChI=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
InChIKey
QWCRAEMEVRGPNT-UHFFFAOYSA-O
SMILES
C=1N=C(N=CC1)N2CC[NH+](CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O
ChEBI Ontology
Outgoing
buspirone(1+) (
CHEBI:132102
)
is a
ammonium ion derivative (
CHEBI:35274
)
buspirone(1+) (
CHEBI:132102
)
is conjugate acid of
buspirone (
CHEBI:3223
)
Incoming
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
Last Modified
01 June 2016