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

Systemtic Name: 2-[4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]ethanoate Openeye Name: 2-[4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetate CAS Name: 2-[4-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]phenyl]acetate IUPAC Name: 2-[4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetate Traditional Name: 2-[4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetate Formula: C18H22N3O2+ MolecularWeight: 312.38618

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)CC(=O)[O-])C3=CC=CC=[NH+]3

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)CC(=O)[O-])C3=CC=CC=[NH+]3

InChI

InChI=1S/C18H21N3O2/c22-18(23)13-15-4-6-16(7-5-15)14-20-9-11-21(12-10-20)17-3-1-2-8-19-17/h1-8H,9-14H2,(H,22,23)/p+1