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

Systemtic Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butan-2-one Openeye Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butan-2-one CAS Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-2-butanone IUPAC Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butan-2-one Traditional Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butan-2-one Formula: C17H25N2O5S+ MolecularWeight: 369.4558

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CC(=O)CC[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C17H24N2O5S/c1-14(20)5-6-18-7-9-19(10-8-18)25(21,22)15-3-4-16-17(13-15)24-12-2-11-23-16/h3-4,13H,2,5-12H2,1H3/p+1