diethyl 2-acetamido-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]propanedioate

Systemtic Name: diethyl 2-acetamido-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]propanedioate Openeye Name: diethyl 2-acetamido-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]propanedioate CAS Name: 2-acetamido-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-acetamido-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]propanedioate Traditional Name: 2-acetamido-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]malonic acid diethyl ester Formula: C18H28N5O5+ MolecularWeight: 394.44542

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C[NH+]1CCN(CC1)C2=NC=CC=N2)(C(=O)OCC)NC(=O)C

Isomeric SMILES

CCOC(=O)C(C[NH+]1CCN(CC1)C2=NC=CC=N2)(C(=O)OCC)NC(=O)C

InChI

InChI=1S/C18H27N5O5/c1-4-27-15(25)18(21-14(3)24,16(26)28-5-2)13-22-9-11-23(12-10-22)17-19-7-6-8-20-17/h6-8H,4-5,9-13H2,1-3H3,(H,21,24)/p+1