methyl 4-[(2S)-2-oxidanyl-3-[4-(phenylmethyl)piperidin-1-ium-1-yl]propoxy]benzoate

Systemtic Name: methyl 4-[(2S)-2-oxidanyl-3-[4-(phenylmethyl)piperidin-1-ium-1-yl]propoxy]benzoate Openeye Name: methyl 4-[(2S)-3-(4-benzylpiperidin-1-ium-1-yl)-2-hydroxy-propoxy]benzoate CAS Name: 4-[(2S)-2-hydroxy-3-[4-(phenylmethyl)-1-piperidin-1-iumyl]propoxy]benzoic acid methyl ester IUPAC Name: methyl 4-[(2S)-3-(4-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]benzoate Traditional Name: 4-[(2S)-3-(4-benzylpiperidin-1-ium-1-yl)-2-hydroxy-propoxy]benzoic acid methyl ester Formula: C23H30NO4+ MolecularWeight: 384.4886

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)OCC(C[NH+]2CCC(CC2)CC3=CC=CC=C3)O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)OC[C@H](C[NH+]2CCC(CC2)CC3=CC=CC=C3)O

InChI

InChI=1S/C23H29NO4/c1-27-23(26)20-7-9-22(10-8-20)28-17-21(25)16-24-13-11-19(12-14-24)15-18-5-3-2-4-6-18/h2-10,19,21,25H,11-17H2,1H3/p+1/t21-/m0/s1