4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate

Systemtic Name: 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate Openeye Name: 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate CAS Name: 4-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]benzoate IUPAC Name: 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate Traditional Name: 4-[4-(3-chlorobenzyl)piperazin-4-ium-1-yl]benzoate Formula: C18H19ClN2O2 MolecularWeight: 330.80866

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=CC=C2)Cl)C3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=CC=C2)Cl)C3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C18H19ClN2O2/c19-16-3-1-2-14(12-16)13-20-8-10-21(11-9-20)17-6-4-15(5-7-17)18(22)23/h1-7,12H,8-11,13H2,(H,22,23)