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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C[C@H]1CCC[NH+](C1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H31N3O5S/c1-17-4-2-7-22(15-17)16-21(25)23-8-10-24(11-9-23)30(26,27)18-5-6-19-20(14-18)29-13-3-12-28-19/h5-6,14,17H,2-4,7-13,15-16H2,1H3/p+1/t17-/m0/s1