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

Systemtic Name: diethyl 2-acetamido-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]propanedioate Openeye Name: diethyl 2-acetamido-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]propanedioate CAS Name: 2-acetamido-2-[(4-phenyl-1-piperazin-1-iumyl)methyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-acetamido-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]propanedioate Traditional Name: 2-acetamido-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]malonic acid diethyl ester Formula: C20H30N3O5+ MolecularWeight: 392.4693

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29N3O5/c1-4-27-18(25)20(21-16(3)24,19(26)28-5-2)15-22-11-13-23(14-12-22)17-9-7-6-8-10-17/h6-10H,4-5,11-15H2,1-3H3,(H,21,24)/p+1