Molecule ID: 56927855

IUPAC Name: 5-phenyl-3-prop-2-enyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7,8-diol

Description: The molecule is an organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.

SMILES: C=CC[NH+]1CCc2cc(O)c(O)cc2C(c2ccccc2)C1

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

InChI: InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2/p+1

Molecular Properties:
- Polar Surface Area: 44.9 Ų
- LogP: 3.6