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CHEBI:229656 - iptacopan(1+)

Default Structure
ChEBI IDCHEBI:229656
ChEBI Nameiptacopan(1+)
Stars
DefinitionA tertiary ammonium ion that is the conjugate acid of iptacopan resulting from the protonation of the piperidine nitrogen; Major species at pH 7.3.
Last Modified20 February 2024
SubmitterAdnan
DownloadsMolfile
FormulaC25H31N2O4
Net Charge+1
Average Mass423.533
Monoisotopic Mass423.22783
SMILES[H][C@@]1(c2ccc(C(=O)O)cc2)C[C@@H](OCC)CC[NH+]1Cc1c(OC)cc(C)c2nccc12
InChIInChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/p+1/t19-,22-/m0/s1
InChIKeyRENRQMCACQEWFC-UGKGYDQZSA-O
ChEBI Ontology
Outgoing Relation(s)
iptacopan(1+) (CHEBI:229656) is a tertiary ammonium ion (CHEBI:137982)
iptacopan(1+) (CHEBI:229656) is conjugate acid of iptacopan (CHEBI:229652)
Incoming Relation(s)
iptacopan hydrochloride (CHEBI:229653) has part iptacopan(1+) (CHEBI:229656)
iptacopan (CHEBI:229652) is conjugate base of iptacopan(1+) (CHEBI:229656)
IUPAC Name 
(2S,4S)-2-(4-carboxyphenyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidinium
Synonym  Source
iptacopan cationChEBI