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CHEBI:145674 - tandospirone(1+)

ChEBI IDCHEBI:145674
ChEBI Nametandospirone(1+)
Stars
DefinitionAn ammonium ion resulting from the addition of a proton to the piperazine nitrogen which is attached to the alkyl chain. The major species at pH 7.3.
Last Modified16 December 2019
SubmitterAdnan
DownloadsMolfile
FormulaC21H30N5O2
Net Charge+1
Average Mass384.504
Monoisotopic Mass384.23940
SMILES[H][C@@]12CC[C@@]([H])(C1)[C@@]1([H])C(=O)N(CCCC[NH+]3CCN(c4ncccn4)CC3)C(=O)[C@@]21[H]
InChIInChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/p+1/t15-,16+,17+,18-
InChIKeyCEIJFEGBUDEYSX-FZDBZEDMSA-O
ChEBI Ontology
Outgoing Relation(s)
tandospirone(1+) (CHEBI:145674) is a ammonium ion derivative (CHEBI:35274)
tandospirone(1+) (CHEBI:145674) is conjugate acid of tandospirone (CHEBI:145673)
Incoming Relation(s)
tandospirone citrate (CHEBI:32182) has part tandospirone(1+) (CHEBI:145674)
tandospirone (CHEBI:145673) is conjugate base of tandospirone(1+) (CHEBI:145674)
IUPAC Name 
1-{4-[(3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]butyl}-4-(pyrimidin-2-yl)piperazin-1-ium
Synonym  Source
tandospirone cationChEBI