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CHEBI:231411 - pacritinib(1+)

ChEBI IDCHEBI:231411
ChEBI Namepacritinib(1+)
Stars
DefinitionA tertiary ammonium ion that is the conjugate acid of pacritinib resulting from the protonation of the pyrrolidine nitrogen; Major species at pH 7.3.
Last Modified10 May 2024
SubmitterAdnan
DownloadsMolfile
FormulaC28H33N4O3
Net Charge+1
Average Mass473.597
Monoisotopic Mass473.25472
SMILESC1=C/COCc2cc(ccc2OCC[NH+]2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1
InChIInChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/p+1/b4-3+
InChIKeyHWXVIOGONBBTBY-ONEGZZNKSA-O
ChEBI Ontology
Outgoing Relation(s)
pacritinib(1+) (CHEBI:231411) is a tertiary ammonium ion (CHEBI:137982)
pacritinib(1+) (CHEBI:231411) is conjugate acid of pacritinib (CHEBI:231350)
Incoming Relation(s)
pacritinib citrate (CHEBI:231412) has part pacritinib(1+) (CHEBI:231411)
pacritinib (CHEBI:231350) is conjugate base of pacritinib(1+) (CHEBI:231411)
IUPAC Name 
1-{2-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yloxy]ethyl}pyrrolidinium
Synonym  Source
pacritinib cationChEBI