[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] 2-(thiophen-3-ylcarbonylamino)benzoate

Systemtic Name: [2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] 2-(thiophen-3-ylcarbonylamino)benzoate Openeye Name: [2-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl] 2-(thiophene-3-carbonylamino)benzoate CAS Name: 2-[[oxo(3-thiophenyl)methyl]amino]benzoic acid [2-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-oxoethyl] ester IUPAC Name: [2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl] 2-(thiophene-3-carbonylamino)benzoate Traditional Name: 2-(3-thenoylamino)benzoic acid [2-keto-2-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]ethyl] ester Formula: C26H28N3O4S+ MolecularWeight: 478.58322

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)COC(=O)C3=CC=CC=C3NC(=O)C4=CSC=C4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)COC(=O)C3=CC=CC=C3NC(=O)C4=CSC=C4

InChI

InChI=1S/C26H27N3O4S/c1-19-6-2-3-7-20(19)16-28-11-13-29(14-12-28)24(30)17-33-26(32)22-8-4-5-9-23(22)27-25(31)21-10-15-34-18-21/h2-10,15,18H,11-14,16-17H2,1H3,(H,27,31)/p+1