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

Systemtic Name: methanesulfonic acid; 1-methyl-4-(3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Openeye Name: 1-(3-benzyloxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate CAS Name: methanesulfonic acid; 1-methyl-4-(3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate IUPAC Name: methanesulfonic acid; 1-methyl-4-(3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Traditional Name: 1-(3-benzoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid; hydrate Formula: C27H34N2O5S2 MolecularWeight: 530.69926

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H28N2OS.CH4O3S.H2O/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;1-5(2,3)4;/h2-12,18,24H,13-17,19H2,1H3;1H3,(H,2,3,4);1H2