methyl 4-methyl-3-[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 4-methyl-3-[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 4-methyl-3-[[2-[4-(2-thienylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate CAS Name: 4-methyl-3-[[1-oxo-2-[4-(thiophen-2-ylmethyl)-1-piperazine-1,4-diiumyl]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-methyl-3-[[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate Traditional Name: 4-methyl-3-[[2-[4-(2-thenyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C20H27N3O3S+2 MolecularWeight: 389.51168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC=CS3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC=CS3

InChI

InChI=1S/C20H25N3O3S/c1-15-5-6-16(20(25)26-2)12-18(15)21-19(24)14-23-9-7-22(8-10-23)13-17-4-3-11-27-17/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,21,24)/p+2