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

Systemtic Name: 1-(3-ethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid Openeye Name: 1-(3-ethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid CAS Name: 1-(3-ethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid IUPAC Name: 1-(3-ethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid Traditional Name: 1-(3-ethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid Formula: C23H34N2O7S3 MolecularWeight: 546.72026

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CCOC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C21H26N2OS.2CH4O3S/c1-3-24-17-8-9-21-18(15-17)19(23-12-10-22(2)11-13-23)14-16-6-4-5-7-20(16)25-21;2*1-5(2,3)4/h4-9,15,19H,3,10-14H2,1-2H3;2*1H3,(H,2,3,4)