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

Systemtic Name: methanesulfonic acid; 1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine Openeye Name: methanesulfonic acid; 1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine CAS Name: methanesulfonic acid; 1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine IUPAC Name: methanesulfonic acid; 1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine Traditional Name: mesylic acid; 1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine Formula: C22H32N2O7S3 MolecularWeight: 532.69368

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2OS.2CH4O3S/c1-21-9-11-22(12-10-21)18-14-15-13-16(23-2)7-8-19(15)24-20-6-4-3-5-17(18)20;2*1-5(2,3)4/h3-8,13,18H,9-12,14H2,1-2H3;2*1H3,(H,2,3,4)