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

Systemtic Name: methanesulfonic acid; 1-methyl-4-(3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; dihydrate Openeye Name: 1-(3-benzyloxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid; dihydrate CAS Name: methanesulfonic acid; 1-methyl-4-(3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; dihydrate IUPAC Name: methanesulfonic acid; 1-methyl-4-(3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; dihydrate Traditional Name: 1-(3-benzoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid; dihydrate Formula: C28H40N2O9S3 MolecularWeight: 644.8202

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OCC5=CC=CC=C5.CS(=O)(=O)O.CS(=O)(=O)O.O.O

Isomeric SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OCC5=CC=CC=C5.CS(=O)(=O)O.CS(=O)(=O)O.O.O

InChI

InChI=1S/C26H28N2OS.2CH4O3S.2H2O/c1-27-13-15-28(16-14-27)24-17-21-9-5-6-10-25(21)30-26-12-11-22(18-23(24)26)29-19-20-7-3-2-4-8-20;2*1-5(2,3)4;;/h2-12,18,24H,13-17,19H2,1H3;2*1H3,(H,2,3,4);2*1H2