1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone

Systemtic Name: 1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone Openeye Name: 1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone CAS Name: 1-[4-[(4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-2-[(4-nitrophenyl)thio]ethanone IUPAC Name: 1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanylethanone Traditional Name: 2-[(4-nitrophenyl)thio]-1-(4-p-anisylpiperazin-4-ium-1-yl)ethanone Formula: C20H24N3O4S+ MolecularWeight: 402.48726

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O4S/c1-27-18-6-2-16(3-7-18)14-21-10-12-22(13-11-21)20(24)15-28-19-8-4-17(5-9-19)23(25)26/h2-9H,10-15H2,1H3/p+1