3-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethoxy]benzoate

Systemtic Name: 3-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethoxy]benzoate Openeye Name: 3-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethoxy]benzoate CAS Name: 3-[2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethoxy]benzoate IUPAC Name: 3-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethoxy]benzoate Traditional Name: 3-[2-(4-pyridin-1-ium-2-ylpiperazino)ethoxy]benzoate Formula: C18H21N3O3 MolecularWeight: 327.37764

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCOC2=CC=CC(=C2)C(=O)[O-])C3=CC=CC=[NH+]3

Isomeric SMILES

C1CN(CCN1CCOC2=CC=CC(=C2)C(=O)[O-])C3=CC=CC=[NH+]3

InChI

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