1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone

Systemtic Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone Openeye Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone CAS Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]-2-(4-methyl-1-piperidin-1-iumyl)ethanone IUPAC Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone Traditional Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]-2-(4-methylpiperidin-1-ium-1-yl)ethanone Formula: C21H32N3O5S+ MolecularWeight: 438.56088

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[NH+](CC1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CC1CC[NH+](CC1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H31N3O5S/c1-17-5-7-22(8-6-17)16-21(25)23-9-11-24(12-10-23)30(26,27)18-3-4-19-20(15-18)29-14-2-13-28-19/h3-4,15,17H,2,5-14,16H2,1H3/p+1