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

Systemtic Name: propan-2-yl 4-[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate Openeye Name: isopropyl 4-[[2-[4-(2-thienylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[4-(thiophen-2-ylmethyl)-1-piperazine-1,4-diiumyl]ethyl]amino]benzoic acid propan-2-yl ester IUPAC Name: propan-2-yl 4-[[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[4-(2-thenyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoic acid isopropyl ester Formula: C21H29N3O3S+2 MolecularWeight: 403.53826

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O3S/c1-16(2)27-21(26)17-5-7-18(8-6-17)22-20(25)15-24-11-9-23(10-12-24)14-19-4-3-13-28-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,22,25)/p+2