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

Systemtic Name: methanesulfonic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; hydrate Openeye Name: methanesulfonic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; hydrate CAS Name: methanesulfonic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine; hydrate IUPAC Name: methanesulfonic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine; hydrate Traditional Name: mesylic acid; 1-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine; hydrate Formula: C21H30N2O5S2 MolecularWeight: 454.6033

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2OS.CH4O3S.H2O/c1-21-9-11-22(12-10-21)18-13-15-7-8-16(23-2)14-20(15)24-19-6-4-3-5-17(18)19;1-5(2,3)4;/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4);1H2