[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H27N3O5 MolecularWeight: 401.45618

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O5/c1-23(2)17-4-3-16(8-18(17)24(27)28)20(26)29-12-19(25)22-21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,22,25)