[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C21H25N3O7 MolecularWeight: 431.4391

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O7/c1-23(2)16-7-6-15(12-17(16)24(27)28)21(26)31-13-20(25)22-10-9-14-5-8-18(29-3)19(11-14)30-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,25)