2-[2-[1-oxidanyl-6-(4-pentan-3-yloxyphenoxy)pyridin-1-ium-3-yl]ethanoylamino]benzoic acid

Systemtic Name: 2-[2-[1-oxidanyl-6-(4-pentan-3-yloxyphenoxy)pyridin-1-ium-3-yl]ethanoylamino]benzoic acid Openeye Name: 2-[[2-[6-[4-(1-ethylpropoxy)phenoxy]-1-hydroxy-pyridin-1-ium-3-yl]acetyl]amino]benzoic acid CAS Name: 2-[[2-[1-hydroxy-6-(4-pentan-3-yloxyphenoxy)-3-pyridin-1-iumyl]-1-oxoethyl]amino]benzoic acid IUPAC Name: 2-[[2-[1-hydroxy-6-(4-pentan-3-yloxyphenoxy)pyridin-1-ium-3-yl]acetyl]amino]benzoic acid Traditional Name: 2-[[2-[6-[4-(1-ethylpropoxy)phenoxy]-1-hydroxy-pyridin-1-ium-3-yl]acetyl]amino]benzoic acid Formula: C25H27N2O6+ MolecularWeight: 451.49168

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)OC1=CC=C(C=C1)OC2=[N+](C=C(C=C2)CC(=O)NC3=CC=CC=C3C(=O)O)O

Isomeric SMILES

CCC(CC)OC1=CC=C(C=C1)OC2=[N+](C=C(C=C2)CC(=O)NC3=CC=CC=C3C(=O)O)O

InChI

InChI=1S/C25H26N2O6/c1-3-18(4-2)32-19-10-12-20(13-11-19)33-24-14-9-17(16-27(24)31)15-23(28)26-22-8-6-5-7-21(22)25(29)30/h5-14,16,18H,3-4,15H2,1-2H3,(H2-,26,28,29,30,31)/p+1