methyl 4-[4-[2-(ethylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: methyl 4-[4-[2-(ethylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: methyl 4-[4-[2-(ethylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[2-(ethylamino)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-(ethylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid methyl ester Formula: C16H24N3O5S+ MolecularWeight: 370.44386

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

CCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C16H23N3O5S/c1-3-17-15(20)12-18-8-10-19(11-9-18)25(22,23)14-6-4-13(5-7-14)16(21)24-2/h4-7H,3,8-12H2,1-2H3,(H,17,20)/p+1