Molecule ID: 56927857

IUPAC Name: 9-chloro-5-(3-methylphenyl)-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-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol.

SMILES: C=CC[NH+]1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1

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

InChI: InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3/p+1

Molecular Properties:
- Polar Surface Area: 44.9 Ų
- LogP: 4.2