2-[2-methoxy-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioyl-phenoxy]ethanoate

Systemtic Name: 2-[2-methoxy-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioyl-phenoxy]ethanoate Openeye Name: 2-[4-(4-benzylpiperazin-4-ium-1-carbothioyl)-2-methoxy-phenoxy]acetate CAS Name: 2-[2-methoxy-4-[[4-(phenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]phenoxy]acetate IUPAC Name: 2-[4-(4-benzylpiperazin-4-ium-1-carbothioyl)-2-methoxyphenoxy]acetate Traditional Name: 2-[4-(4-benzylpiperazin-4-ium-1-carbothioyl)-2-methoxy-phenoxy]acetate Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(=S)N2CC[NH+](CC2)CC3=CC=CC=C3)OCC(=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)C(=S)N2CC[NH+](CC2)CC3=CC=CC=C3)OCC(=O)[O-]

InChI

InChI=1S/C21H24N2O4S/c1-26-19-13-17(7-8-18(19)27-15-20(24)25)21(28)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,24,25)