ethyl 4-phenethyl-1-(1H-pyrazol-5-ylmethyl)piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 4-phenethyl-1-(1H-pyrazol-5-ylmethyl)piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-phenethyl-1-(1H-pyrazol-5-ylmethyl)piperidin-1-ium-4-carboxylate CAS Name: 4-phenethyl-1-(1H-pyrazol-5-ylmethyl)-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-phenethyl-1-(1H-pyrazol-5-ylmethyl)piperidin-1-ium-4-carboxylate Traditional Name: 4-phenethyl-1-(1H-pyrazol-5-ylmethyl)piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C20H28N3O2+ MolecularWeight: 342.45522

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=NN2)CCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=NN2)CCC3=CC=CC=C3

InChI

InChI=1S/C20H27N3O2/c1-2-25-19(24)20(10-8-17-6-4-3-5-7-17)11-14-23(15-12-20)16-18-9-13-21-22-18/h3-7,9,13H,2,8,10-12,14-16H2,1H3,(H,21,22)/p+1