ethyl 4-[4-(2-pyridin-2-ylethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-(2-pyridin-2-ylethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[2-(2-pyridyl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[2-(2-pyridinyl)ethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-(2-pyridin-2-ylethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-(2-pyridyl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C20H26N3O4S+ MolecularWeight: 404.50314

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CCC3=CC=CC=N3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CCC3=CC=CC=N3

InChI

InChI=1S/C20H25N3O4S/c1-2-27-20(24)17-6-8-19(9-7-17)28(25,26)23-15-13-22(14-16-23)12-10-18-5-3-4-11-21-18/h3-9,11H,2,10,12-16H2,1H3/p+1