Molecule ID: 56927856

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

SMILES: Cc1cccc(C2C[NH+](C)CCc3c2cc(O)c(O)c3Cl)c1

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

InChI: InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/p+1

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