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

Systemtic Name: 5-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-3-methyl-1,2-oxazole Openeye Name: 5-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-3-methyl-isoxazole CAS Name: 5-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-3-methylisoxazole IUPAC Name: 5-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-3-methyl-1,2-oxazole Traditional Name: 5-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-3-methyl-isoxazole Formula: C18H24N3O5S+ MolecularWeight: 394.46526

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NOC(=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CC1=NOC(=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C18H23N3O5S/c1-14-11-15(26-19-14)13-20-5-7-21(8-6-20)27(22,23)16-3-4-17-18(12-16)25-10-2-9-24-17/h3-4,11-12H,2,5-10,13H2,1H3/p+1