1-(3-bromanyl-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate

Systemtic Name: 1-(3-bromanyl-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate Openeye Name: 1-(3-bromo-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate CAS Name: 1-(3-bromo-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine; methanesulfonic acid; hydrate IUPAC Name: 1-(3-bromo-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine; methanesulfonic acid; hydrate Traditional Name: 1-(3-bromo-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; mesylic acid; hydrate Formula: C48H72Br2N4O13S6 MolecularWeight: 1265.30228

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=C(C=C3)Br.CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=C(C=C3)Br.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.O

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=C(C=C3)Br.CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=C(C=C3)Br.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.O

InChI

InChI=1S/2C22H27BrN2S.4CH4O3S.H2O/c2*1-15(2)16-4-6-22-19(13-16)20(25-10-8-24(3)9-11-25)14-17-12-18(23)5-7-21(17)26-22;4*1-5(2,3)4;/h2*4-7,12-13,15,20H,8-11,14H2,1-3H3;4*1H3,(H,2,3,4);1H2