Molecule ID: 3033895

IUPAC Name: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide

Description: The molecule is a tertiary amine oxide resulting from the formal oxidation of the amino group of tamoxifen. It has a role as a metabolite and an anti-estrogen. It is an aromatic ether and a tertiary amine oxide. It derives from a tamoxifen. It derives from a hydride of a stilbene.

SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)[O-])cc1)c1ccccc1

SELFIES: [C][C][/C][=Branch2][Ring1][P][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N+1][Branch1][C][C][Branch1][C][C][O-1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25-

Molecular Properties:
- Polar Surface Area: 27.3 Ų
- LogP: 6.6