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

Systemtic Name: ethyl 4-[4-[2-(2-methylpropylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[2-(isobutylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[2-(2-methylpropylamino)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-(isobutylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C19H30N3O5S+ MolecularWeight: 412.5236

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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)NCC(C)C

Isomeric SMILES

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

InChI

InChI=1S/C19H29N3O5S/c1-4-27-19(24)16-5-7-17(8-6-16)28(25,26)22-11-9-21(10-12-22)14-18(23)20-13-15(2)3/h5-8,15H,4,9-14H2,1-3H3,(H,20,23)/p+1