4-[(5-chloranyl-2-methoxy-phenyl)methyl]-N-(3-methylsulfanylphenyl)piperazin-4-ium-1-carboxamide

Systemtic Name: 4-[(5-chloranyl-2-methoxy-phenyl)methyl]-N-(3-methylsulfanylphenyl)piperazin-4-ium-1-carboxamide Openeye Name: 4-[(5-chloro-2-methoxy-phenyl)methyl]-N-(3-methylsulfanylphenyl)piperazin-4-ium-1-carboxamide CAS Name: 4-[(5-chloro-2-methoxyphenyl)methyl]-N-[3-(methylthio)phenyl]-1-piperazin-4-iumcarboxamide IUPAC Name: 4-[(5-chloro-2-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)piperazin-4-ium-1-carboxamide Traditional Name: 4-(5-chloro-2-methoxy-benzyl)-N-[3-(methylthio)phenyl]piperazin-4-ium-1-carboxamide Formula: C20H25ClN3O2S+ MolecularWeight: 406.9494

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)C[NH+]2CCN(CC2)C(=O)NC3=CC(=CC=C3)SC

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)C[NH+]2CCN(CC2)C(=O)NC3=CC(=CC=C3)SC

InChI

InChI=1S/C20H24ClN3O2S/c1-26-19-7-6-16(21)12-15(19)14-23-8-10-24(11-9-23)20(25)22-17-4-3-5-18(13-17)27-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25)/p+1