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

Systemtic Name: [(1R,2R,5S)-2-(4-dimethylaminophenyl)sulfanyl-5-methyl-cyclohexyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R,5S)-2-(4-dimethylaminophenyl)sulfanyl-5-methyl-cyclohexyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R,5S)-2-[(4-dimethylaminophenyl)thio]-5-methylcyclohexyl] ester IUPAC Name: [(1R,2R,5S)-2-(4-dimethylaminophenyl)sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R,5S)-2-[(4-dimethylaminophenyl)thio]-5-methyl-cyclohexyl] ester Formula: C22H25N3O6S MolecularWeight: 459.5154

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])SC3=CC=C(C=C3)N(C)C

Isomeric SMILES

C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])SC3=CC=C(C=C3)N(C)C

InChI

InChI=1S/C22H25N3O6S/c1-14-4-9-21(32-19-7-5-16(6-8-19)23(2)3)20(10-14)31-22(26)15-11-17(24(27)28)13-18(12-15)25(29)30/h5-8,11-14,20-21H,4,9-10H2,1-3H3/t14-,20+,21+/m0/s1