(2,6-dimethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 3,5-dinitrobenzoate

Systemtic Name: (2,6-dimethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 3,5-dinitrobenzoate Openeye Name: [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [2,6-dimethoxy-4-[1-piperidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] ester Formula: C21H21N3O8S MolecularWeight: 475.47174

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC)C(=S)N3CCCCC3

Isomeric SMILES

COC1=CC(=CC(=C1OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC)C(=S)N3CCCCC3

InChI

InChI=1S/C21H21N3O8S/c1-30-17-10-13(20(33)22-6-4-3-5-7-22)11-18(31-2)19(17)32-21(25)14-8-15(23(26)27)12-16(9-14)24(28)29/h8-12H,3-7H2,1-2H3