Molecule ID: 56927878

IUPAC Name: 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1,4-diium

Description: The molecule is a doubly-charged organic cation arising from protonation of the two tertiary amino functions of methiothepin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methiothepin.

SMILES: CSc1ccc2c(c1)C([NH+]1CC[NH+](C)CC1)Cc1ccccc1S2

SELFIES: [C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1]

InChI: InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/p+2

Molecular Properties:
- Polar Surface Area: 59.5 Ų
- LogP: 4.2