methyl 3-nitro-5-(4-pyridin-1-ium-4-ylpiperazin-1-yl)carbonyl-benzoate

Systemtic Name: methyl 3-nitro-5-(4-pyridin-1-ium-4-ylpiperazin-1-yl)carbonyl-benzoate Openeye Name: methyl 3-nitro-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzoate CAS Name: 3-nitro-5-[oxo-[4-(4-pyridin-1-iumyl)-1-piperazinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-nitro-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzoate Traditional Name: 3-nitro-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzoic acid methyl ester Formula: C18H19N4O5+ MolecularWeight: 371.36726

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)C3=CC=[NH+]C=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)C3=CC=[NH+]C=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H18N4O5/c1-27-18(24)14-10-13(11-16(12-14)22(25)26)17(23)21-8-6-20(7-9-21)15-2-4-19-5-3-15/h2-5,10-12H,6-9H2,1H3/p+1