3-[4-(3-methylsulfonyl-11-oxidanylidene-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium-1-yl]propan-1-ol

Systemtic Name: 3-[4-(3-methylsulfonyl-11-oxidanylidene-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium-1-yl]propan-1-ol Openeye Name: 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-piperazin-1-ium-1-yl]propan-1-ol CAS Name: 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-1-piperazin-1-iumyl]-1-propanol IUPAC Name: 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol Traditional Name: 3-[4-(11-keto-3-mesyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-piperazin-1-ium-1-yl]propan-1-ol Formula: C22H28N2O5S2 MolecularWeight: 464.59812

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CC[N+](CC4)(CCCO)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CC[N+](CC4)(CCCO)[O-]

InChI

InChI=1S/C22H28N2O5S2/c1-31(28,29)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)30(22)27)23-9-12-24(26,13-10-23)11-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3