Molecule ID: 91826547

IUPAC Name: (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholin-4-ium

Description: The molecule is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate base of an amorolfine.

SMILES: CCC(C)(C)c1ccc(CC(C)C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1

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

InChI: InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/p+1/t16?,17-,18+

Molecular Properties:
- Polar Surface Area: 13.7 Ų
- LogP: 5.7