ethyl (3S)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-benzyl-1-(4-ethoxy-3-methylol-benzyl)piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C25H34NO4+ MolecularWeight: 412.54176

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C[NH+]2CCCC(C2)(CC3=CC=CC=C3)C(=O)OCC)CO

Isomeric SMILES

CCOC1=C(C=C(C=C1)C[NH+]2CCC[C@@](C2)(CC3=CC=CC=C3)C(=O)OCC)CO

InChI

InChI=1S/C25H33NO4/c1-3-29-23-12-11-21(15-22(23)18-27)17-26-14-8-13-25(19-26,24(28)30-4-2)16-20-9-6-5-7-10-20/h5-7,9-12,15,27H,3-4,8,13-14,16-19H2,1-2H3/p+1/t25-/m0/s1