[2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=CC(=C(C=C4)NC)[N+](=O)[O-]

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=CC(=C(C=C4)NC)[N+](=O)[O-]

InChI

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