ethyl 4-[4-[2-(tert-butylcarbamoylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[2-(tert-butylcarbamoylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[2-(tert-butylcarbamoylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[2-[[(tert-butylamino)-oxomethyl]amino]-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-(tert-butylcarbamoylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C20H31N4O6S+ MolecularWeight: 455.54834

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC(=O)NC(C)(C)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC(=O)NC(C)(C)C

InChI

InChI=1S/C20H30N4O6S/c1-5-30-18(26)15-6-8-16(9-7-15)31(28,29)24-12-10-23(11-13-24)14-17(25)21-19(27)22-20(2,3)4/h6-9H,5,10-14H2,1-4H3,(H2,21,22,25,27)/p+1