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

Systemtic Name: methyl 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]propanoate Openeye Name: methyl 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]propanoate CAS Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]propanoate Traditional Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]propionic acid methyl ester Formula: C17H25N2O6S+ MolecularWeight: 385.4552

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H24N2O6S/c1-23-17(20)5-6-18-7-9-19(10-8-18)26(21,22)14-3-4-15-16(13-14)25-12-2-11-24-15/h3-4,13H,2,5-12H2,1H3/p+1