[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl] 4-chloranyl-2-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl] 4-chloranyl-2-nitro-benzoate Openeye Name: [2-(4-benzylpiperazin-4-ium-1-yl)-2-oxo-ethyl] 4-chloro-2-nitro-benzoate CAS Name: 4-chloro-2-nitrobenzoic acid [2-oxo-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethyl] ester IUPAC Name: [2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate Traditional Name: 4-chloro-2-nitro-benzoic acid [2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-ethyl] ester Formula: C20H21ClN3O5+ MolecularWeight: 418.85084

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)COC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)COC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H20ClN3O5/c21-16-6-7-17(18(12-16)24(27)28)20(26)29-14-19(25)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2/p+1