2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoate

Systemtic Name: 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoate Openeye Name: 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoate CAS Name: 2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]benzoate IUPAC Name: 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoate Traditional Name: 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoate Formula: C17H20N3O2+ MolecularWeight: 298.3596

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2C(=O)[O-])C3=CC=CC=[NH+]3

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2C(=O)[O-])C3=CC=CC=[NH+]3

InChI

InChI=1S/C17H19N3O2/c21-17(22)15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)16-7-3-4-8-18-16/h1-8H,9-13H2,(H,21,22)/p+1