methyl 4-[(2R)-3-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzoate

Systemtic Name: methyl 4-[(2R)-3-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzoate Openeye Name: methyl 4-[(2R)-3-[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzoate CAS Name: 4-[(2R)-3-[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]-2-hydroxypropoxy]benzoic acid methyl ester IUPAC Name: methyl 4-[(2R)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]benzoate Traditional Name: 4-[(2R)-3-[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzoic acid methyl ester Formula: C22H28ClN2O4+ MolecularWeight: 419.92172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)CC(COC3=CC=C(C=C3)C(=O)OC)O

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)C[C@H](COC3=CC=C(C=C3)C(=O)OC)O

InChI

InChI=1S/C22H27ClN2O4/c1-16-3-6-18(23)13-21(16)25-11-9-24(10-12-25)14-19(26)15-29-20-7-4-17(5-8-20)22(27)28-2/h3-8,13,19,26H,9-12,14-15H2,1-2H3/p+1/t19-/m1/s1