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

Systemtic Name: methyl 4-[(2S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzoate Openeye Name: methyl 4-[(2S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzoate CAS Name: 4-[(2S)-3-[4-(3-chlorophenyl)-1-piperazin-1-iumyl]-2-hydroxypropoxy]benzoic acid methyl ester IUPAC Name: methyl 4-[(2S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]benzoate Traditional Name: 4-[(2S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzoic acid methyl ester Formula: C21H26ClN2O4+ MolecularWeight: 405.89514

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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)Cl)O

Isomeric SMILES

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

InChI

InChI=1S/C21H25ClN2O4/c1-27-21(26)16-5-7-20(8-6-16)28-15-19(25)14-23-9-11-24(12-10-23)18-4-2-3-17(22)13-18/h2-8,13,19,25H,9-12,14-15H2,1H3/p+1/t19-/m0/s1