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

Systemtic Name: [2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [2-(1-adamantylmethylamino)-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [2-(1-adamantylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-(1-adamantylmethylamino)-2-keto-ethyl] ester Formula: C22H29N3O5 MolecularWeight: 415.48276

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C22H29N3O5/c1-24(2)18-4-3-17(8-19(18)25(28)29)21(27)30-12-20(26)23-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,14-16H,5-7,9-13H2,1-2H3,(H,23,26)