methyl 5-[[(4-nitro-1-oxidanidyl-pyridin-1-ium-3-yl)amino]methyl]-2-phenyl-benzoate

Systemtic Name: methyl 5-[[(4-nitro-1-oxidanidyl-pyridin-1-ium-3-yl)amino]methyl]-2-phenyl-benzoate Openeye Name: methyl 5-[[(4-nitro-1-oxido-pyridin-1-ium-3-yl)amino]methyl]-2-phenyl-benzoate CAS Name: 5-[[(4-nitro-1-oxido-3-pyridin-1-iumyl)amino]methyl]-2-phenylbenzoic acid methyl ester IUPAC Name: methyl 5-[[(4-nitro-1-oxidopyridin-1-ium-3-yl)amino]methyl]-2-phenylbenzoate Traditional Name: 5-[[(4-nitro-1-oxido-pyridin-1-ium-3-yl)amino]methyl]-2-phenyl-benzoic acid methyl ester Formula: C20H17N3O5 MolecularWeight: 379.36608

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)CNC2=C(C=C[N+](=C2)[O-])[N+](=O)[O-])C3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)CNC2=C(C=C[N+](=C2)[O-])[N+](=O)[O-])C3=CC=CC=C3

InChI

InChI=1S/C20H17N3O5/c1-28-20(24)17-11-14(7-8-16(17)15-5-3-2-4-6-15)12-21-18-13-22(25)10-9-19(18)23(26)27/h2-11,13,21H,12H2,1H3