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

Systemtic Name: methyl 4-[(2S)-2-oxidanyl-3-[4-(phenylcarbonyl)piperazin-1-ium-1-yl]propoxy]benzoate Openeye Name: methyl 4-[(2S)-3-(4-benzoylpiperazin-1-ium-1-yl)-2-hydroxy-propoxy]benzoate CAS Name: 4-[(2S)-3-(4-benzoyl-1-piperazin-1-iumyl)-2-hydroxypropoxy]benzoic acid methyl ester IUPAC Name: methyl 4-[(2S)-3-(4-benzoylpiperazin-1-ium-1-yl)-2-hydroxypropoxy]benzoate Traditional Name: 4-[(2S)-3-(4-benzoylpiperazin-1-ium-1-yl)-2-hydroxy-propoxy]benzoic acid methyl ester Formula: C22H27N2O5+ MolecularWeight: 399.46018

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O5/c1-28-22(27)18-7-9-20(10-8-18)29-16-19(25)15-23-11-13-24(14-12-23)21(26)17-5-3-2-4-6-17/h2-10,19,25H,11-16H2,1H3/p+1/t19-/m0/s1