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CHEBI:229645 - zavegepant(1+)

ChEBI IDCHEBI:229645
ChEBI Namezavegepant(1+)
Stars
DefinitionA tertiary ammonium ion that is the conjugate acid of zavegepant resulting from the protonation of the piperidine nitrogen; Major species at pH 7.3.
Last Modified19 February 2024
SubmitterAdnan
DownloadsMolfile
FormulaC36H47N8O3
Net Charge+1
Average Mass639.825
Monoisotopic Mass639.37656
SMILESCc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4nc3=O)CC2)C(=O)N2CCN(C3CC[NH+](C)CC3)CC2)cc2cnnc12
InChIInChI=1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/p+1/t32-/m1/s1
InChIKeyJJVAPHYEOZSKJZ-JGCGQSQUSA-O
ChEBI Ontology
Outgoing Relation(s)
zavegepant(1+) (CHEBI:229645) is a tertiary ammonium ion (CHEBI:137982)
zavegepant(1+) (CHEBI:229645) is conjugate acid of zavegepant (CHEBI:229643)
Incoming Relation(s)
zavegepant hydrochloride (CHEBI:229644) has part zavegepant(1+) (CHEBI:229645)
zavegepant (CHEBI:229643) is conjugate base of zavegepant(1+) (CHEBI:229645)
IUPAC Name 
1-methyl-4-{4-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-({[4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidin-1-yl]carbonyl}amino)propanoyl]piperazin-1-yl}piperidinium
Synonym  Source
zavegepant cationChEBI