(2,6-dimethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate

Systemtic Name: (2,6-dimethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate Openeye Name: [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic acid [2,6-dimethoxy-4-[1-piperidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] ester Formula: C22H23N3O8S MolecularWeight: 489.49832

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=C(C=C2OC)C(=S)N3CCCCC3)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=C(C=C2OC)C(=S)N3CCCCC3)OC)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O8S/c1-13-16(24(27)28)9-15(10-17(13)25(29)30)22(26)33-20-18(31-2)11-14(12-19(20)32-3)21(34)23-7-5-4-6-8-23/h9-12H,4-8H2,1-3H3