[carbamimidoyl-[(3-methylsulfonylphenyl)methoxycarbonyl]amino] quinoline-2-carboxylate dihydrochloride

Systemtic Name: [carbamimidoyl-[(3-methylsulfonylphenyl)methoxycarbonyl]amino] quinoline-2-carboxylate dihydrochloride Openeye Name: [carbamimidoyl-[(3-methylsulfonylphenyl)methoxycarbonyl]amino] quinoline-2-carboxylate dihydrochloride CAS Name: 2-quinolinecarboxylic acid [carbamimidoyl-[(3-methylsulfonylphenyl)methoxy-oxomethyl]amino] ester dihydrochloride IUPAC Name: [carbamimidoyl-[(3-methylsulfonylphenyl)methoxycarbonyl]amino] quinoline-2-carboxylate dihydrochloride Traditional Name: quinaldic acid [amidino-(3-mesylbenzyl)oxycarbonyl-amino] ester dihydrochloride Formula: C20H20Cl2N4O6S MolecularWeight: 515.367

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CS(=O)(=O)C1=CC=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)15-7-4-5-13(11-15)12-29-20(26)24(19(21)22)30-18(25)17-10-9-14-6-2-3-8-16(14)23-17;;/h2-11H,12H2,1H3,(H3,21,22);2*1H