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CHEBI:16512 - (S)-N-methylcanadine

ChEBI IDCHEBI:16512
ChEBI Name(S)-N-methylcanadine
Stars
ASCII Name(S)-N-methylcanadine
DefinitionA quaternary ammonium ion that is (S)-canadine bearing an N-methyl substituent.
Secondary ChEBI IDsCHEBI:429, CHEBI:12414, CHEBI:15869, CHEBI:18767
Last Modified29 March 2023
DownloadsMolfile
FormulaC21H24NO4
Net Charge+1
Average Mass354.426
Monoisotopic Mass354.16998
SMILES[H][C@@]12Cc3ccc(OC)c(OC)c3C[N+]1(C)CCc1cc3c(cc12)OCO3
InChIInChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1
InChIKeyIPABSWBNWMXCHM-LBOXEOMUSA-N
ChEBI Ontology
Outgoing Relation(s)
(S)-N-methylcanadine (CHEBI:16512) has functional parent (S)-canadine (CHEBI:16592)
(S)-N-methylcanadine (CHEBI:16512) is a quaternary ammonium ion (CHEBI:35267)
Incoming Relation(s)
(S)-1-hydroxy-N-methylcanadine (CHEBI:141633) has functional parent (S)-N-methylcanadine (CHEBI:16512)
(S)-cis-N-methylcanadine (CHEBI:50540) is a (S)-N-methylcanadine (CHEBI:16512)
(S)-trans-N-methylcanadine (CHEBI:50541) is a (S)-N-methylcanadine (CHEBI:16512)
IUPAC Name 
(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium
Synonyms  Source
(S)-N-MethylcanadineKEGG COMPOUND
(S)-N-methylcanadineChEBI
Manual XrefsDatabases
C02915KEGG COMPOUND
C00026136KNApSAcK
Registry NumbersSources
Beilstein:4160644Beilstein
Reaxys:4160644Reaxys
Citations