methyl 5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: methyl 5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-benzoate CAS Name: 5-nitro-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 2-(4-benzylpiperazin-4-ium-1-yl)-5-nitrobenzoate Traditional Name: 2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-benzoic acid methyl ester Formula: C19H22N3O4+ MolecularWeight: 356.39568

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C19H21N3O4/c1-26-19(23)17-13-16(22(24)25)7-8-18(17)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3/p+1