[4-[bis(azanyl)methylidenecarbamoyloxymethyl]-2-methylsulfonyl-phenyl] quinoline-2-carboxylate dihydrochloride

Systemtic Name: [4-[bis(azanyl)methylidenecarbamoyloxymethyl]-2-methylsulfonyl-phenyl] quinoline-2-carboxylate dihydrochloride Openeye Name: [4-(diaminomethylenecarbamoyloxymethyl)-2-methylsulfonyl-phenyl] quinoline-2-carboxylate dihydrochloride CAS Name: 2-quinolinecarboxylic acid [4-[[(diaminomethylideneamino)-oxomethoxy]methyl]-2-methylsulfonylphenyl] ester dihydrochloride IUPAC Name: [4-(diaminomethylidenecarbamoyloxymethyl)-2-methylsulfonylphenyl] quinoline-2-carboxylate dihydrochloride Traditional Name: quinaldic acid [4-(diaminomethylenecarbamoyloxymethyl)-2-mesyl-phenyl] ester dihydrochloride Formula: C20H20Cl2N4O6S MolecularWeight: 515.367

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=CC(=C1)COC(=O)N=C(N)N)OC(=O)C2=NC3=CC=CC=C3C=C2.Cl.Cl

Isomeric SMILES

CS(=O)(=O)C1=C(C=CC(=C1)COC(=O)N=C(N)N)OC(=O)C2=NC3=CC=CC=C3C=C2.Cl.Cl

InChI

InChI=1S/C20H18N4O6S.2ClH/c1-31(27,28)17-10-12(11-29-20(26)24-19(21)22)6-9-16(17)30-18(25)15-8-7-13-4-2-3-5-14(13)23-15;;/h2-10H,11H2,1H3,(H4,21,22,24,26);2*1H