3-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: 3-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: 3-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate CAS Name: 3-[[4-[(1S)-1-(4-methoxyphenyl)ethyl]-1-piperazin-4-iumyl]-oxomethyl]benzoate IUPAC Name: 3-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 3-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate Formula: C21H24N2O4 MolecularWeight: 368.42626

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O4/c1-15(16-6-8-19(27-2)9-7-16)22-10-12-23(13-11-22)20(24)17-4-3-5-18(14-17)21(25)26/h3-9,14-15H,10-13H2,1-2H3,(H,25,26)/t15-/m0/s1