3-chloranyl-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol; methanesulfonate

Systemtic Name: 3-chloranyl-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol; methanesulfonate Openeye Name: 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol; methanesulfonate CAS Name: 3-chloro-5-(4-methyl-1-piperazin-1-iumyl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol; methanesulfonate IUPAC Name: 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol; methanesulfonate Traditional Name: 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol mesylate Formula: C20H25ClN2O4S2 MolecularWeight: 457.0065

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[NH+](CC1)C2CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl.CS(=O)(=O)[O-]

Isomeric SMILES

CN1CC[NH+](CC1)C2CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl.CS(=O)(=O)[O-]

InChI

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