CHEBI:77406 - escitalopram(1+)

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ChEBI Name escitalopram(1+) ChEBI ID CHEBI:77406 Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C20H22FN2O Net Charge +1 Average Mass 325.39930 Monoisotopic Mass 325.17107 InChI InChI=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 InChIKey WSEQXVZVJXJVFP-FQEVSTJZSA-O SMILES C[NH+](C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 ChEBI Ontology Outgoing 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 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 Last Modified 21 February 2014