[2-(2,6-dimethylmorpholin-4-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(2,6-dimethylmorpholin-4-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(2,6-dimethylmorpholin-4-yl)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(2,6-dimethyl-4-morpholinyl)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(2,6-dimethylmorpholino)-2-keto-ethyl] ester Formula: C21H29N3O6 MolecularWeight: 419.47146

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CC(O1)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1CN(CC(O1)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H29N3O6/c1-15-12-23(13-16(2)30-15)20(25)14-29-21(26)17-7-8-18(19(11-17)24(27)28)22-9-5-3-4-6-10-22/h7-8,11,15-16H,3-6,9-10,12-14H2,1-2H3