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

Systemtic Name: 1-(3-bromanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; methanesulfonic acid Openeye Name: 1-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; methanesulfonic acid CAS Name: 1-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine; methanesulfonic acid IUPAC Name: 1-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine; methanesulfonic acid Traditional Name: 1-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; mesylic acid Formula: C21H29BrN2O6S3 MolecularWeight: 581.56376

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=C(C=CC(=C3)Br)SC4=CC=CC=C24.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CN1CCN(CC1)C2CC3=C(C=CC(=C3)Br)SC4=CC=CC=C24.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C19H21BrN2S.2CH4O3S/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19;2*1-5(2,3)4/h2-7,12,17H,8-11,13H2,1H3;2*1H3,(H,2,3,4)