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

Systemtic Name: 4-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate Openeye Name: 4-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate CAS Name: 4-[2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethoxy]benzoate IUPAC Name: 4-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate Traditional Name: 4-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate Formula: C18H22N3O3+ MolecularWeight: 328.38558

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCOC2=CC=C(C=C2)C(=O)[O-])C3=CC=CC=[NH+]3

Isomeric SMILES

C1CN(CC[NH+]1CCOC2=CC=C(C=C2)C(=O)[O-])C3=CC=CC=[NH+]3

InChI

InChI=1S/C18H21N3O3/c22-18(23)15-4-6-16(7-5-15)24-14-13-20-9-11-21(12-10-20)17-3-1-2-8-19-17/h1-8H,9-14H2,(H,22,23)/p+1