butyl 4-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]benzoate

Systemtic Name: butyl 4-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]benzoate Openeye Name: butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate CAS Name: 4-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]benzoic acid butyl ester Formula: C18H20N2O4S MolecularWeight: 360.4274

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=CC=CC=[N+]2[O-]

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C18H20N2O4S/c1-2-3-12-24-18(22)14-7-9-15(10-8-14)19-16(21)13-25-17-6-4-5-11-20(17)23/h4-11H,2-3,12-13H2,1H3,(H,19,21)