CHEBI:77408 - 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium

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ChEBI Name 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium
ChEBI ID CHEBI:77408
ChEBI ASCII Name 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium
Definition An ammonium ion resulting from the protonation of the tertiary amino group of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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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
InChIKey WSEQXVZVJXJVFP-UHFFFAOYSA-O
SMILES C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
ChEBI Ontology
Outgoing 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium (CHEBI:77408) is a ammonium ion derivative (CHEBI:35274)
3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium (CHEBI:77408) is conjugate acid of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (CHEBI:77397)
Incoming 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide (CHEBI:77420) has part 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium (CHEBI:77408)
(R)-citalopram(1+) (CHEBI:77405) 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 a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium (CHEBI:77408)
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (CHEBI:77397) is conjugate base of 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium (CHEBI:77408)
IUPAC Name
3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium
Last Modified
21 February 2014
General Comment
2014-02-20 This is the entry for the ion with unspecified stereochemistry. There are separate entries for the individual enantiomers [escitalopram(1+) and (R)-citalopram(1+)] and for the racemate [citalopram(1+)].