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CHEBI:146231 - secodine(1+)

ChEBI IDCHEBI:146231
ChEBI Namesecodine(1+)
Stars
DefinitionA tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3.
Last Modified10 March 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H27N2O2
Net Charge+1
Average Mass339.459
Monoisotopic Mass339.20670
SMILESC=C(C(=O)OC)c1nc2ccccc2c1CC[NH+]1C=C(CC)CCC1
InChIInChI=1S/C21H26N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,9-10,14,22H,2,4,7-8,11-13H2,1,3H3/p+1
InChIKeyYQBZNVRQCVYPFC-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
secodine(1+) (CHEBI:146231) is a tertiary ammonium ion (CHEBI:137982)
secodine(1+) (CHEBI:146231) is conjugate acid of secodine (CHEBI:146250)
Incoming Relation(s)
secodine (CHEBI:146250) is conjugate base of secodine(1+) (CHEBI:146231)
IUPAC Name 
5-ethyl-1-{2-[2-(3-methoxy-3-oxoprop-1-en-2-yl)-1H-indol-3-yl]ethyl}-1,2,3,4-tetrahydropyridinium
UniProt Name  Source
secodineUniProt
Citations