[(1R,2R,4S)-2-[3-(dimethylamino)phenoxy]-4-methyl-cyclohexyl] 3,5-dinitrobenzoate

Systemtic Name: [(1R,2R,4S)-2-[3-(dimethylamino)phenoxy]-4-methyl-cyclohexyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R,4S)-2-[3-(dimethylamino)phenoxy]-4-methyl-cyclohexyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R,4S)-2-[3-(dimethylamino)phenoxy]-4-methylcyclohexyl] ester IUPAC Name: [(1R,2R,4S)-2-[3-(dimethylamino)phenoxy]-4-methylcyclohexyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R,4S)-2-[3-(dimethylamino)phenoxy]-4-methyl-cyclohexyl] ester Formula: C22H25N3O7 MolecularWeight: 443.4498

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC2=CC=CC(=C2)N(C)C)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CC[C@H]([C@@H](C1)OC2=CC=CC(=C2)N(C)C)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O7/c1-14-7-8-20(21(9-14)31-19-6-4-5-16(13-19)23(2)3)32-22(26)15-10-17(24(27)28)12-18(11-15)25(29)30/h4-6,10-14,20-21H,7-9H2,1-3H3/t14-,20+,21+/m0/s1