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

Systemtic Name: methyl 4-[4-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]benzoate CAS Name: 4-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]benzoate Traditional Name: 4-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]benzoic acid methyl ester Formula: C22H29N2O4+ MolecularWeight: 385.47666

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(C[NH+]2CCN(CC2)C3=CC=C(C=C3)C(=O)OC)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](C[NH+]2CCN(CC2)C3=CC=C(C=C3)C(=O)OC)O

InChI

InChI=1S/C22H28N2O4/c1-17-4-3-5-21(14-17)28-16-20(25)15-23-10-12-24(13-11-23)19-8-6-18(7-9-19)22(26)27-2/h3-9,14,20,25H,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1