methyl 4-[[2-oxidanylidene-2-[[1-(thiophen-2-ylmethyl)piperidin-1-ium-4-yl]methylamino]ethanoyl]amino]benzoate

Systemtic Name: methyl 4-[[2-oxidanylidene-2-[[1-(thiophen-2-ylmethyl)piperidin-1-ium-4-yl]methylamino]ethanoyl]amino]benzoate Openeye Name: methyl 4-[[2-oxo-2-[[1-(2-thienylmethyl)piperidin-1-ium-4-yl]methylamino]acetyl]amino]benzoate CAS Name: 4-[[1,2-dioxo-2-[[1-(thiophen-2-ylmethyl)-4-piperidin-1-iumyl]methylamino]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-oxo-2-[[1-(thiophen-2-ylmethyl)piperidin-1-ium-4-yl]methylamino]acetyl]amino]benzoate Traditional Name: 4-[[2-keto-2-[[1-(2-thenyl)piperidin-1-ium-4-yl]methylamino]acetyl]amino]benzoic acid methyl ester Formula: C21H26N3O4S+ MolecularWeight: 416.51384

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NCC2CC[NH+](CC2)CC3=CC=CS3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NCC2CC[NH+](CC2)CC3=CC=CS3

InChI

InChI=1S/C21H25N3O4S/c1-28-21(27)16-4-6-17(7-5-16)23-20(26)19(25)22-13-15-8-10-24(11-9-15)14-18-3-2-12-29-18/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,25)(H,23,26)/p+1