3-[N-phenyl-C-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonimidoyl]sulfanylpropanoate

Systemtic Name: 3-[N-phenyl-C-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonimidoyl]sulfanylpropanoate Openeye Name: 3-[C-(4-benzylpiperazin-4-ium-1-yl)-N-phenyl-carbonimidoyl]sulfanylpropanoate CAS Name: 3-[[phenylimino-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]thio]propanoate IUPAC Name: 3-[C-(4-benzylpiperazin-4-ium-1-yl)-N-phenylcarbonimidoyl]sulfanylpropanoate Traditional Name: 3-[[C-(4-benzylpiperazin-4-ium-1-yl)-N-phenyl-carbonimidoyl]thio]propionate Formula: C21H25N3O2S MolecularWeight: 383.5071

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=NC3=CC=CC=C3)SCCC(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=NC3=CC=CC=C3)SCCC(=O)[O-]

InChI

InChI=1S/C21H25N3O2S/c25-20(26)11-16-27-21(22-19-9-5-2-6-10-19)24-14-12-23(13-15-24)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,25,26)