methyl 3-nitro-4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-nitro-4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]benzoate Openeye Name: methyl 3-nitro-4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]benzoate CAS Name: 3-nitro-4-[4-(3-nitro-2-pyridin-1-iumyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 3-nitro-4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]benzoate Traditional Name: 3-nitro-4-[4-(3-nitropyridin-1-ium-2-yl)piperazino]benzoic acid methyl ester Formula: C17H18N5O6+ MolecularWeight: 388.35472

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H17N5O6/c1-28-17(23)12-4-5-13(15(11-12)22(26)27)19-7-9-20(10-8-19)16-14(21(24)25)3-2-6-18-16/h2-6,11H,7-10H2,1H3/p+1