diethyl 2-(hydroxymethyl)-2-[4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl]propanedioate

Systemtic Name: diethyl 2-(hydroxymethyl)-2-[4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl]propanedioate Openeye Name: diethyl 2-(hydroxymethyl)-2-[4-[(2R)-2-(3-pyridyl)piperidin-1-ium-1-yl]but-2-ynyl]propanedioate CAS Name: 2-(hydroxymethyl)-2-[4-[(2R)-2-(3-pyridinyl)-1-piperidin-1-iumyl]but-2-ynyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-(hydroxymethyl)-2-[4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl]propanedioate Traditional Name: 2-methylol-2-[4-[(2R)-2-(3-pyridyl)piperidin-1-ium-1-yl]but-2-ynyl]malonic acid diethyl ester Formula: C22H31N2O5+ MolecularWeight: 403.49194

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC#CC[NH+]1CCCCC1C2=CN=CC=C2)(CO)C(=O)OCC

Isomeric SMILES

CCOC(=O)C(CC#CC[NH+]1CCCC[C@@H]1C2=CN=CC=C2)(CO)C(=O)OCC

InChI

InChI=1S/C22H30N2O5/c1-3-28-20(26)22(17-25,21(27)29-4-2)12-6-8-15-24-14-7-5-11-19(24)18-10-9-13-23-16-18/h9-10,13,16,19,25H,3-5,7,11-12,14-15,17H2,1-2H3/p+1/t19-/m1/s1