Molecule ID: 91825713

IUPAC Name: [4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]azanium

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

SMILES: Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(/C=C/C(O)=NO)cc1

SELFIES: [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][NH2+1][C][C][=C][C][=C][Branch1][=Branch2][/C][=C][/C][Branch1][C][O][=N][O][C][=C][Ring1][N]

InChI: InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/p+1/b11-10+

Molecular Properties:
- Polar Surface Area: 81.7 Ų
- LogP: 3.0