Molecule ID: 15940170

IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]methanone

Description: The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of a raloxifene.

SMILES: O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12

SELFIES: [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1]

InChI: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1

Molecular Properties:
- Polar Surface Area: 99.4 Ų
- LogP: 6.1