methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[4-(2-thienylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-[4-(thiophen-2-ylmethyl)-1-piperazine-1,4-diiumyl]ethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[4-(2-thenyl)piperazine-1,4-diium-1-yl]acetyl]amino]methyl]benzoic acid methyl ester Formula: C20H27N3O3S+2 MolecularWeight: 389.51168

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)C[NH+]2CC[NH+](CC2)CC3=CC=CS3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)C[NH+]2CC[NH+](CC2)CC3=CC=CS3

InChI

InChI=1S/C20H25N3O3S/c1-26-20(25)17-6-4-16(5-7-17)13-21-19(24)15-23-10-8-22(9-11-23)14-18-3-2-12-27-18/h2-7,12H,8-11,13-15H2,1H3,(H,21,24)/p+2