methyl 4-[(2R)-2-oxidanyl-3-(4-phenylpiperazin-1-ium-1-yl)propoxy]benzoate

Systemtic Name: methyl 4-[(2R)-2-oxidanyl-3-(4-phenylpiperazin-1-ium-1-yl)propoxy]benzoate Openeye Name: methyl 4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-ium-1-yl)propoxy]benzoate CAS Name: 4-[(2R)-2-hydroxy-3-(4-phenyl-1-piperazin-1-iumyl)propoxy]benzoic acid methyl ester IUPAC Name: methyl 4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-ium-1-yl)propoxy]benzoate Traditional Name: 4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-ium-1-yl)propoxy]benzoic acid methyl ester Formula: C21H27N2O4+ MolecularWeight: 371.45008

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O4/c1-26-21(25)17-7-9-20(10-8-17)27-16-19(24)15-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10,19,24H,11-16H2,1H3/p+1/t19-/m1/s1