3-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: 3-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: 3-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate CAS Name: 3-[[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1-piperazin-4-iumyl]-oxomethyl]benzoate IUPAC Name: 3-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 3-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate Formula: C22H26N2O5 MolecularWeight: 398.45224

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O5/c1-15(19-8-7-18(28-2)14-20(19)29-3)23-9-11-24(12-10-23)21(25)16-5-4-6-17(13-16)22(26)27/h4-8,13-15H,9-12H2,1-3H3,(H,26,27)/t15-/m1/s1