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CHEBI:183314 - Ro 25-6981(1+)

ChEBI IDCHEBI:183314
ChEBI NameRo 25-6981(1+)
Stars
DefinitionA piperidinium ion resulting from the protonation of the piperidine nitrogen of Ro 25-6981; major species at pH 7.3.
Last Modified4 November 2021
SubmitterAdnan
DownloadsMolfile
FormulaC22H30NO2
Net Charge+1
Average Mass340.487
Monoisotopic Mass340.22711
SMILESC[C@@H](C[NH+]1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/p+1/t17-,22+/m0/s1
InChIKeyWVZSEUPGUDIELE-HTAPYJJXSA-O
ChEBI Ontology
Outgoing Relation(s)
Ro 25-6981(1+) (CHEBI:183314) is a piperidinium ion (CHEBI:48633)
Ro 25-6981(1+) (CHEBI:183314) is conjugate acid of Ro 25-6981 (CHEBI:92897)
Incoming Relation(s)
Ro 25-6981 maleate (CHEBI:180901) has part Ro 25-6981(1+) (CHEBI:183314)
Ro 25-6981 (CHEBI:92897) is conjugate base of Ro 25-6981(1+) (CHEBI:183314)
IUPAC Name 
4-benzyl-1-[(2S,3R)-3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropyl]piperidinium
Synonyms  Source
Ro 25-6981 cationChEBI
Ro25-6981 cationChEBI
Ro-25-6981 cationChEBI