ethyl 4-[4-[2-oxidanylidene-2-(pentan-3-ylamino)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[2-oxidanylidene-2-(pentan-3-ylamino)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[2-(1-ethylpropylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[2-oxo-2-(pentan-3-ylamino)ethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-oxo-2-(pentan-3-ylamino)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-(1-ethylpropylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C20H32N3O5S+ MolecularWeight: 426.55018

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC

Isomeric SMILES

CCC(CC)NC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC

InChI

InChI=1S/C20H31N3O5S/c1-4-17(5-2)21-19(24)15-22-11-13-23(14-12-22)29(26,27)18-9-7-16(8-10-18)20(25)28-6-3/h7-10,17H,4-6,11-15H2,1-3H3,(H,21,24)/p+1