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

Systemtic Name: 2-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: 2-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate CAS Name: 2-[[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-piperazin-4-iumyl]-oxomethyl]benzoate IUPAC Name: 2-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 2-[4-[(1R)-1-(3,4-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=CC(=C(C=C1)OC)OC)[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3C(=O)[O-]

Isomeric SMILES

C[C@H](C1=CC(=C(C=C1)OC)OC)[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3C(=O)[O-]

InChI

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