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

Systemtic Name: 1-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate Openeye Name: 1-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate CAS Name: 1-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid; hydrate IUPAC Name: 1-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid; hydrate Traditional Name: 1-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid; hydrate Formula: C24H36N2O4S2 MolecularWeight: 480.68364

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.O

Isomeric SMILES

CCCCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.O

InChI

InChI=1S/C23H30N2S.CH4O3S.H2O/c1-3-4-7-18-10-11-23-20(16-18)21(25-14-12-24(2)13-15-25)17-19-8-5-6-9-22(19)26-23;1-5(2,3)4;/h5-6,8-11,16,21H,3-4,7,12-15,17H2,1-2H3;1H3,(H,2,3,4);1H2