methyl 4-[(S)-(5-methoxy-2-oxidanyl-phenyl)-piperidin-1-ium-1-yl-methyl]benzoate

Systemtic Name: methyl 4-[(S)-(5-methoxy-2-oxidanyl-phenyl)-piperidin-1-ium-1-yl-methyl]benzoate Openeye Name: methyl 4-[(S)-(2-hydroxy-5-methoxy-phenyl)-piperidin-1-ium-1-yl-methyl]benzoate CAS Name: 4-[(S)-(2-hydroxy-5-methoxyphenyl)-(1-piperidin-1-iumyl)methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(S)-(2-hydroxy-5-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]benzoate Traditional Name: 4-[(S)-(2-hydroxy-5-methoxy-phenyl)-piperidin-1-ium-1-yl-methyl]benzoic acid methyl ester Formula: C21H26NO4+ MolecularWeight: 356.43544

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)O)C(C2=CC=C(C=C2)C(=O)OC)[NH+]3CCCCC3

Isomeric SMILES

COC1=CC(=C(C=C1)O)[C@H](C2=CC=C(C=C2)C(=O)OC)[NH+]3CCCCC3

InChI

InChI=1S/C21H25NO4/c1-25-17-10-11-19(23)18(14-17)20(22-12-4-3-5-13-22)15-6-8-16(9-7-15)21(24)26-2/h6-11,14,20,23H,3-5,12-13H2,1-2H3/p+1/t20-/m0/s1