methanesulfonic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine

Systemtic Name: methanesulfonic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine Openeye Name: methanesulfonic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine CAS Name: methanesulfonic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine IUPAC Name: methanesulfonic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine Traditional Name: mesylic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine Formula: C43H60N4O11S5 MolecularWeight: 969.2817

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C20H24N2OS.3CH4O3S/c2*1-21-9-11-22(12-10-21)18-13-15-7-8-16(23-2)14-20(15)24-19-6-4-3-5-17(18)19;3*1-5(2,3)4/h2*3-8,14,18H,9-13H2,1-2H3;3*1H3,(H,2,3,4)