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CHEBI:85972 - ivabradine(1+)

ChEBI IDCHEBI:85972
ChEBI Nameivabradine(1+)
Stars
DefinitionAn organic cation obtained by protonation of the tertiary amino group of ivabradine.
Last Modified9 June 2015
SubmitterSteve
DownloadsMolfile
FormulaC27H37N2O5
Net Charge+1
Average Mass469.602
Monoisotopic Mass469.26970
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCC[NH+](C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIInChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/p+1/t21-/m1/s1
InChIKeyACRHBAYQBXXRTO-OAQYLSRUSA-O
ChEBI Ontology
Outgoing Relation(s)
ivabradine(1+) (CHEBI:85972) is a ammonium ion derivative (CHEBI:35274)
ivabradine(1+) (CHEBI:85972) is a organic cation (CHEBI:25697)
ivabradine(1+) (CHEBI:85972) is conjugate acid of ivabradine (CHEBI:85966)
Incoming Relation(s)
ivabradine hydrochloride (CHEBI:85969) has part ivabradine(1+) (CHEBI:85972)
ivabradine (CHEBI:85966) is conjugate base of ivabradine(1+) (CHEBI:85972)
IUPAC Name 
N-{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}-3-(7,8-dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-N-methylpropan-1-aminium
Synonym  Source
ivabradine cationChEBI