methyl 4-[[(3S)-3-(hydroxymethyl)-3-(phenylmethyl)piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-(hydroxymethyl)-3-(phenylmethyl)piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-(hydroxymethyl)-3-(phenylmethyl)-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-benzyl-3-methylol-piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H28NO3+ MolecularWeight: 354.46262

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27NO3/c1-26-21(25)20-10-8-19(9-11-20)15-23-13-5-12-22(16-23,17-24)14-18-6-3-2-4-7-18/h2-4,6-11,24H,5,12-17H2,1H3/p+1/t22-/m0/s1