ethyl (4R)-4-ethyl-6-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4R)-4-ethyl-6-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4R)-4-ethyl-2-oxo-6-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4R)-4-ethyl-6-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4R)-4-ethyl-6-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4R)-4-ethyl-2-keto-6-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C22H33N4O5S+ MolecularWeight: 465.58622

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=C(NC(=O)N1)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCC

Isomeric SMILES

CC[C@@H]1C(=C(NC(=O)N1)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCC

InChI

InChI=1S/C22H32N4O5S/c1-4-18-20(21(27)31-5-2)19(24-22(28)23-18)15-25-11-6-12-26(14-13-25)32(29,30)17-9-7-16(3)8-10-17/h7-10,18H,4-6,11-15H2,1-3H3,(H2,23,24,28)/p+1/t18-/m1/s1