methanesulfonic acid; 1-methyl-4-[3-(2-methylpropylsulfanyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

Systemtic Name: methanesulfonic acid; 1-methyl-4-[3-(2-methylpropylsulfanyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine Openeye Name: 1-(3-isobutylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid CAS Name: methanesulfonic acid; 1-methyl-4-[3-(2-methylpropylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine IUPAC Name: methanesulfonic acid; 1-methyl-4-[3-(2-methylpropylsulfanyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine Traditional Name: 1-[3-(isobutylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine; mesylic acid Formula: C25H38N2O6S4 MolecularWeight: 590.83902

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CC(C)CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C23H30N2S2.2CH4O3S/c1-17(2)16-26-19-8-9-23-20(15-19)21(25-12-10-24(3)11-13-25)14-18-6-4-5-7-22(18)27-23;2*1-5(2,3)4/h4-9,15,17,21H,10-14,16H2,1-3H3;2*1H3,(H,2,3,4)