1-(3-chloranyl-10-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid

Systemtic Name: 1-(3-chloranyl-10-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid Openeye Name: 1-(3-chloro-10-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid CAS Name: 1-(3-chloro-10-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid IUPAC Name: 1-(3-chloro-10-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid Traditional Name: 1-(3-chloro-10-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; mesylic acid Formula: C21H29ClN2O7S3 MolecularWeight: 553.11216

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC2=C1SC3=C(CC2N4CCNCC4)C=C(C=C3)Cl.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

COC1=CC=CC2=C1SC3=C(CC2N4CCNCC4)C=C(C=C3)Cl.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C19H21ClN2OS.2CH4O3S/c1-23-17-4-2-3-15-16(22-9-7-21-8-10-22)12-13-11-14(20)5-6-18(13)24-19(15)17;2*1-5(2,3)4/h2-6,11,16,21H,7-10,12H2,1H3;2*1H3,(H,2,3,4)