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CHEBI:77406 - escitalopram(1+)

ChEBI IDCHEBI:77406
ChEBI Nameescitalopram(1+)
Stars
DefinitionA 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of escitalopram.
Last Modified21 February 2014
SubmitterGareth Owen
DownloadsMolfile
FormulaC20H22FN2O
Net Charge+1
Average Mass325.407
Monoisotopic Mass325.17107
SMILESC[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1/t20-/m0/s1
InChIKeyWSEQXVZVJXJVFP-FQEVSTJZSA-O
ChEBI Ontology
Outgoing Relation(s)
escitalopram(1+) (CHEBI:77406) is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium (CHEBI:77408)
escitalopram(1+) (CHEBI:77406) is conjugate acid of escitalopram (CHEBI:36791)
escitalopram(1+) (CHEBI:77406) is enantiomer of (R)-citalopram(1+) (CHEBI:77405)
Incoming Relation(s)
citalopram(1+) (CHEBI:77407) has part escitalopram(1+) (CHEBI:77406)
escitalopram (CHEBI:36791) is conjugate base of escitalopram(1+) (CHEBI:77406)
(R)-citalopram(1+) (CHEBI:77405) is enantiomer of escitalopram(1+) (CHEBI:77406)
IUPAC Name 
3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium
Synonym  Source
(S)-citalopram(1+)ChEBI