methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-4-benzyl-3-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-4-benzyl-3-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-4-benzyl-3-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H29N2O3+ MolecularWeight: 369.47726

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCN([C@H](C2)CCO)CC3=CC=CC=C3

InChI

InChI=1S/C22H28N2O3/c1-27-22(26)20-9-7-19(8-10-20)15-23-12-13-24(21(17-23)11-14-25)16-18-5-3-2-4-6-18/h2-10,21,25H,11-17H2,1H3/p+1/t21-/m0/s1