Molecule ID: 86290062

IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]octanamide

Description: The molecule is an organic cation obtained by protonation of the tertiary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat.

SMILES: CCCCCCCC(O)=[NH+][C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2

SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O][=NH1+1][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]

InChI: InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/p+1/t19-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 72.2 Ų
- LogP: 3.7