methyl 4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: methyl 4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: methyl 4-[4-(3-thienylmethyl)piperazin-4-ium-1-carbonyl]benzoate CAS Name: 4-[oxo-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 4-[4-(3-thenyl)piperazin-4-ium-1-carbonyl]benzoic acid methyl ester Formula: C18H21N2O3S+ MolecularWeight: 345.43594

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CSC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CSC=C3

InChI

InChI=1S/C18H20N2O3S/c1-23-18(22)16-4-2-15(3-5-16)17(21)20-9-7-19(8-10-20)12-14-6-11-24-13-14/h2-6,11,13H,7-10,12H2,1H3/p+1