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

Systemtic Name: 1-(4-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid Openeye Name: 1-(4-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid CAS Name: 1-(4-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid IUPAC Name: 1-(4-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid Traditional Name: 1-(4-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid Formula: C21H29ClN2O6S3 MolecularWeight: 537.11276

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C(=CC=C4)Cl.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C(=CC=C4)Cl.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C19H21ClN2S.2CH4O3S/c1-21-9-11-22(12-10-21)16-13-14-5-2-3-7-17(14)23-18-8-4-6-15(20)19(16)18;2*1-5(2,3)4/h2-8,16H,9-13H2,1H3;2*1H3,(H,2,3,4)