1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium hydrate hydrochloride

Systemtic Name: 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium hydrate hydrochloride Openeye Name: 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-piperazin-1-ium hydrate hydrochloride CAS Name: 1-methyl-4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-1-oxidopiperazin-1-ium hydrate hydrochloride IUPAC Name: 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium hydrate hydrochloride Traditional Name: 1-methyl-4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-1-oxido-piperazin-1-ium hydrate hydrochloride Formula: C20H27ClN2O2S2 MolecularWeight: 427.02358

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC)[O-].O.Cl

Isomeric SMILES

C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC)[O-].O.Cl

InChI

InChI=1S/C20H24N2OS2.ClH.H2O/c1-22(23)11-9-21(10-12-22)18-13-15-5-3-4-6-19(15)25-20-8-7-16(24-2)14-17(18)20;;/h3-8,14,18H,9-13H2,1-2H3;1H;1H2