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

Systemtic Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-yl-ethanone Openeye Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-yl-ethanone CAS Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]-2-(1-piperidin-1-iumyl)ethanone IUPAC Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylethanone Traditional Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]-2-piperidin-1-ium-1-yl-ethanone Formula: C20H30N3O5S+ MolecularWeight: 424.5343

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C1CC[NH+](CC1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C20H29N3O5S/c24-20(16-21-7-2-1-3-8-21)22-9-11-23(12-10-22)29(25,26)17-5-6-18-19(15-17)28-14-4-13-27-18/h5-6,15H,1-4,7-14,16H2/p+1