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

Systemtic Name: 1-(3-butoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid Openeye Name: 1-(3-butoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid CAS Name: 1-(3-butoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid IUPAC Name: 1-(3-butoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid Traditional Name: 1-(3-butoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid Formula: C25H38N2O7S3 MolecularWeight: 574.77342

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CCCCOC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C23H30N2OS.2CH4O3S/c1-3-4-15-26-19-9-10-23-20(17-19)21(25-13-11-24(2)12-14-25)16-18-7-5-6-8-22(18)27-23;2*1-5(2,3)4/h5-10,17,21H,3-4,11-16H2,1-2H3;2*1H3,(H,2,3,4)