O-[[4-[(4-chlorophenyl)-phenyl-methyl]-1-methyl-piperazin-1-ium-1-yl]methyl] ethanethioate

Systemtic Name: O-[[4-[(4-chlorophenyl)-phenyl-methyl]-1-methyl-piperazin-1-ium-1-yl]methyl] ethanethioate Openeye Name: O-[[4-[(4-chlorophenyl)-phenyl-methyl]-1-methyl-piperazin-1-ium-1-yl]methyl] ethanethioate CAS Name: ethanethioic acid O-[[4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-piperazin-1-iumyl]methyl] ester IUPAC Name: O-[[4-[(4-chlorophenyl)-phenylmethyl]-1-methylpiperazin-1-ium-1-yl]methyl] ethanethioate Traditional Name: ethanethioic acid O-[[4-[(4-chlorophenyl)-phenyl-methyl]-1-methyl-piperazin-1-ium-1-yl]methyl] ester Formula: C21H26ClN2OS+ MolecularWeight: 389.96194

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Descriptors Computed from Structure

Canonical SMILES:

CC(=S)OC[N+]1(CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C

Isomeric SMILES

CC(=S)OC[N+]1(CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C21H26ClN2OS/c1-17(26)25-16-24(2)14-12-23(13-15-24)21(18-6-4-3-5-7-18)19-8-10-20(22)11-9-19/h3-11,21H,12-16H2,1-2H3/q+1