dimethyl 5-[4-[2-(2-methylpropylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[4-[2-(2-methylpropylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[4-[2-(isobutylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate CAS Name: 5-[[4-[2-(2-methylpropylamino)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate Traditional Name: 5-[4-[2-(isobutylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylic acid dimethyl ester Formula: C20H30N3O7S+ MolecularWeight: 456.5331

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29N3O7S/c1-14(2)12-21-18(24)13-22-5-7-23(8-6-22)31(27,28)17-10-15(19(25)29-3)9-16(11-17)20(26)30-4/h9-11,14H,5-8,12-13H2,1-4H3,(H,21,24)/p+1