4-methylbenzenesulfonic acid; (phenylmethyl) 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxidanylidene-pyridazin-4-yl]carbonyl-methyl-amino]cyclohexane-1-carboxylate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxidanylidene-pyridazin-4-yl]carbonyl-methyl-amino]cyclohexane-1-carboxylate Openeye Name: benzyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxo-pyridazine-4-carbonyl]-methyl-amino]cyclohexanecarboxylate; 4-methylbenzenesulfonic acid CAS Name: 4-[[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxo-4-pyridazinyl]-oxomethyl]-methylamino]-1-cyclohexanecarboxylic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate; 4-methylbenzenesulfonic acid Traditional Name: 4-[[6-(4-amidinophenyl)-3-keto-2-methyl-pyridazine-4-carbonyl]-methyl-amino]cyclohexanecarboxylic acid benzyl ester; tosylic acid Formula: C35H39N5O7S MolecularWeight: 673.77846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=O)C(=CC(=N1)C2=CC=C(C=C2)C(=N)N)C(=O)N(C)C3CCC(CC3)C(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=O)C(=CC(=N1)C2=CC=C(C=C2)C(=N)N)C(=O)N(C)C3CCC(CC3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C28H31N5O4.C7H8O3S/c1-32(22-14-12-21(13-15-22)28(36)37-17-18-6-4-3-5-7-18)26(34)23-16-24(31-33(2)27(23)35)19-8-10-20(11-9-19)25(29)30;1-6-2-4-7(5-3-6)11(8,9)10/h3-11,16,21-22H,12-15,17H2,1-2H3,(H3,29,30);2-5H,1H3,(H,8,9,10)