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

Systemtic Name: 2-(azocan-1-ium-1-yl)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone Openeye Name: 2-(azocan-1-ium-1-yl)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone CAS Name: 2-(1-azocan-1-iumyl)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]ethanone IUPAC Name: 2-(azocan-1-ium-1-yl)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone Traditional Name: 2-(azocan-1-ium-1-yl)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]ethanone Formula: C22H34N3O5S+ MolecularWeight: 452.58746

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CCC1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C1CCC[NH+](CCC1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C22H33N3O5S/c26-22(18-23-9-4-2-1-3-5-10-23)24-11-13-25(14-12-24)31(27,28)19-7-8-20-21(17-19)30-16-6-15-29-20/h7-8,17H,1-6,9-16,18H2/p+1