3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium-1-yl]propan-1-ol

Systemtic Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium-1-yl]propan-1-ol Openeye Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-piperazin-1-ium-1-yl]propan-1-ol CAS Name: 3-[4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-1-oxido-1-piperazin-1-iumyl]-1-propanol IUPAC Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol Traditional Name: 3-[4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-1-oxido-piperazin-1-ium-1-yl]propan-1-ol Formula: C22H28N2O2S2 MolecularWeight: 416.59992

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CC[N+](CC4)(CCCO)[O-]

Isomeric SMILES

CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CC[N+](CC4)(CCCO)[O-]

InChI

InChI=1S/C22H28N2O2S2/c1-27-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)28-22)23-9-12-24(26,13-10-23)11-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3