1-(3-chloranyl-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynyl-piperazine; methanesulfonic acid

Systemtic Name: 1-(3-chloranyl-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynyl-piperazine; methanesulfonic acid Openeye Name: 1-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynyl-piperazine; methanesulfonic acid CAS Name: 1-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynylpiperazine; methanesulfonic acid IUPAC Name: 1-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynylpiperazine; methanesulfonic acid Traditional Name: 1-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propargyl-piperazine; mesylic acid Formula: C24H31ClN2O7S3 MolecularWeight: 591.16014

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(CC(C3=C(S2)C=CC(=C3)Cl)N4CCN(CC4)CC#C)C=C1.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

COC1=CC2=C(CC(C3=C(S2)C=CC(=C3)Cl)N4CCN(CC4)CC#C)C=C1.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C22H23ClN2OS.2CH4O3S/c1-3-8-24-9-11-25(12-10-24)20-13-16-4-6-18(26-2)15-22(16)27-21-7-5-17(23)14-19(20)21;2*1-5(2,3)4/h1,4-7,14-15,20H,8-13H2,2H3;2*1H3,(H,2,3,4)