ethyl 2-(1-methylpiperazin-1-ium-1-yl)carbonyl-6-phenylsulfanyl-benzoate

Systemtic Name: ethyl 2-(1-methylpiperazin-1-ium-1-yl)carbonyl-6-phenylsulfanyl-benzoate Openeye Name: ethyl 2-(1-methylpiperazin-1-ium-1-carbonyl)-6-phenylsulfanyl-benzoate CAS Name: 2-[(1-methyl-1-piperazin-1-iumyl)-oxomethyl]-6-(phenylthio)benzoic acid ethyl ester IUPAC Name: ethyl 2-(1-methylpiperazin-1-ium-1-carbonyl)-6-phenylsulfanylbenzoate Traditional Name: 2-(1-methylpiperazin-1-ium-1-carbonyl)-6-(phenylthio)benzoic acid ethyl ester Formula: C21H25N2O3S+ MolecularWeight: 385.4998

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=CC=C1SC2=CC=CC=C2)C(=O)[N+]3(CCNCC3)C

Isomeric SMILES

CCOC(=O)C1=C(C=CC=C1SC2=CC=CC=C2)C(=O)[N+]3(CCNCC3)C

InChI

InChI=1S/C21H25N2O3S/c1-3-26-21(25)19-17(20(24)23(2)14-12-22-13-15-23)10-7-11-18(19)27-16-8-5-4-6-9-16/h4-11,22H,3,12-15H2,1-2H3/q+1