Molecule ID: 40466930

IUPAC Name: 3-[(1R)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylazanium

Description: The molecule is 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 (R)-citalopram. It is a conjugate acid of a (R)-citalopram. It is an enantiomer of an escitalopram(1+).

SMILES: CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#[NH+])ccc21

SELFIES: [C][N][Branch1][C][C][C][C][C][C@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#NH1+1][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C]

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-/m1/s1

Molecular Properties:
- Polar Surface Area: 37.5 Ų
- LogP: 3.2