1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid

Systemtic Name: 1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid Openeye Name: 1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid CAS Name: 1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid IUPAC Name: 1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid Traditional Name: 1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid Formula: C22H30N2O3S2 MolecularWeight: 434.6152

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O

Isomeric SMILES

CCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O

InChI

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