[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate

Systemtic Name: [2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate Openeye Name: [2-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl] 2-morpholino-5-nitro-benzoate CAS Name: 2-(4-morpholinyl)-5-nitrobenzoic acid [2-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-oxoethyl] ester IUPAC Name: [2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate Traditional Name: 2-morpholino-5-nitro-benzoic acid [2-keto-2-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]ethyl] ester Formula: C25H31N4O6+ MolecularWeight: 483.53684

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4

InChI

InChI=1S/C25H30N4O6/c1-19-4-2-3-5-20(19)17-26-8-10-28(11-9-26)24(30)18-35-25(31)22-16-21(29(32)33)6-7-23(22)27-12-14-34-15-13-27/h2-7,16H,8-15,17-18H2,1H3/p+1