methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-cyano-4-nitro-phenyl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-cyano-4-nitro-phenyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-cyano-4-nitro-phenyl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(2-chlorophenyl)-2-[4-(2-cyano-4-nitrophenyl)-1-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-cyano-4-nitrophenyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(2-chlorophenyl)-2-[4-(2-cyano-4-nitro-phenyl)piperazin-1-ium-1-yl]acetic acid methyl ester Formula: C20H20ClN4O4+ MolecularWeight: 415.8502

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C1=CC=CC=C1Cl)[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N

Isomeric SMILES

COC(=O)[C@@H](C1=CC=CC=C1Cl)[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N

InChI

InChI=1S/C20H19ClN4O4/c1-29-20(26)19(16-4-2-3-5-17(16)21)24-10-8-23(9-11-24)18-7-6-15(25(27)28)12-14(18)13-22/h2-7,12,19H,8-11H2,1H3/p+1/t19-/m1/s1