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

Systemtic Name: diethyl 2-acetamido-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]propanedioate Openeye Name: diethyl 2-acetamido-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]propanedioate CAS Name: 2-acetamido-2-[[4-(4-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-acetamido-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]propanedioate Traditional Name: 2-acetamido-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]malonic acid diethyl ester Formula: C19H30N4O5+2 MolecularWeight: 394.4653

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H28N4O5/c1-4-27-17(25)19(21-15(3)24,18(26)28-5-2)14-22-10-12-23(13-11-22)16-6-8-20-9-7-16/h6-9H,4-5,10-14H2,1-3H3,(H,21,24)/p+2