1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonate; hydrate

Systemtic Name: 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonate; hydrate Openeye Name: 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonate; hydrate CAS Name: 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonate; hydrate IUPAC Name: 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonate; hydrate Traditional Name: 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine mesylate hydrate Formula: C22H31N2O4S2- MolecularWeight: 451.62254

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)C(CC3=CC=CC=C3S2)N4CCN(CC4)C.CS(=O)(=O)[O-].O

Isomeric SMILES

CCC1=CC2=C(C=C1)C(CC3=CC=CC=C3S2)N4CCN(CC4)C.CS(=O)(=O)[O-].O

InChI

InChI=1S/C21H26N2S.CH4O3S.H2O/c1-3-16-8-9-18-19(23-12-10-22(2)11-13-23)15-17-6-4-5-7-20(17)24-21(18)14-16;1-5(2,3)4;/h4-9,14,19H,3,10-13,15H2,1-2H3;1H3,(H,2,3,4);1H2/p-1