3-ethoxy-2-phenyl-5-(pyridin-2-ylmethyl)-4-[1-(2H-1,2,3,4-tetrazol-5-yl)piperazin-1-ium-1-yl]benzoic acid

Systemtic Name: 3-ethoxy-2-phenyl-5-(pyridin-2-ylmethyl)-4-[1-(2H-1,2,3,4-tetrazol-5-yl)piperazin-1-ium-1-yl]benzoic acid Openeye Name: 3-ethoxy-2-phenyl-5-(2-pyridylmethyl)-4-[1-(2H-tetrazol-5-yl)piperazin-1-ium-1-yl]benzoic acid CAS Name: 3-ethoxy-2-phenyl-5-(2-pyridinylmethyl)-4-[1-(2H-tetrazol-5-yl)-1-piperazin-1-iumyl]benzoic acid IUPAC Name: 3-ethoxy-2-phenyl-5-(pyridin-2-ylmethyl)-4-[1-(2H-tetrazol-5-yl)piperazin-1-ium-1-yl]benzoic acid Traditional Name: 3-ethoxy-2-phenyl-5-(2-pyridylmethyl)-4-[1-(2H-tetrazol-5-yl)piperazin-1-ium-1-yl]benzoic acid Formula: C26H28N7O3+ MolecularWeight: 486.54562

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1[N+]2(CCNCC2)C3=NNN=N3)CC4=CC=CC=N4)C(=O)O)C5=CC=CC=C5

Isomeric SMILES

CCOC1=C(C(=CC(=C1[N+]2(CCNCC2)C3=NNN=N3)CC4=CC=CC=N4)C(=O)O)C5=CC=CC=C5

InChI

InChI=1S/C26H27N7O3/c1-2-36-24-22(18-8-4-3-5-9-18)21(25(34)35)17-19(16-20-10-6-7-11-28-20)23(24)33(14-12-27-13-15-33)26-29-31-32-30-26/h3-11,17,27H,2,12-16H2,1H3,(H-,29,30,31,32,34,35)/p+1