[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C22H26N5O6+ MolecularWeight: 456.47174

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H25N5O6/c28-21(26-9-7-25(8-10-26)20-3-1-2-6-23-20)16-33-22(29)17-4-5-18(19(15-17)27(30)31)24-11-13-32-14-12-24/h1-6,15H,7-14,16H2/p+1