3-[3-(piperazin-4-ium-1-ylmethyl)phenyl]benzoate

Systemtic Name: 3-[3-(piperazin-4-ium-1-ylmethyl)phenyl]benzoate Openeye Name: 3-[3-(piperazin-4-ium-1-ylmethyl)phenyl]benzoate CAS Name: 3-[3-(1-piperazin-4-iumylmethyl)phenyl]benzoate IUPAC Name: 3-[3-(piperazin-4-ium-1-ylmethyl)phenyl]benzoate Traditional Name: 3-[3-(piperazin-4-ium-1-ylmethyl)phenyl]benzoate Formula: C18H20N2O2 MolecularWeight: 296.3636

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH2+]1)CC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH2+]1)CC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)[O-]

InChI

InChI=1S/C18H20N2O2/c21-18(22)17-6-2-5-16(12-17)15-4-1-3-14(11-15)13-20-9-7-19-8-10-20/h1-6,11-12,19H,7-10,13H2,(H,21,22)