(E)-3-[1-[2-(3-methoxy-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]-1-methyl-2H-pyridin-1-ium-5-yl]prop-2-enoic acid

Systemtic Name: (E)-3-[1-[2-(3-methoxy-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]-1-methyl-2H-pyridin-1-ium-5-yl]prop-2-enoic acid Openeye Name: (E)-3-[1-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethyl]-1-methyl-2H-pyridin-1-ium-5-yl]prop-2-enoic acid CAS Name: (E)-3-[1-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-2H-pyridin-1-ium-5-yl]-2-propenoic acid IUPAC Name: (E)-3-[1-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-2H-pyridin-1-ium-5-yl]prop-2-enoic acid Traditional Name: (E)-3-[1-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethyl]-1-methyl-2H-pyridin-1-ium-5-yl]acrylic acid Formula: C18H22NO5+ MolecularWeight: 332.37098

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CC=CC(=C1)C=CC(=O)O)CC(C2=CC(=C(C=C2)O)OC)O

Isomeric SMILES

C[N+]1(CC=CC(=C1)/C=C/C(=O)O)CC(C2=CC(=C(C=C2)O)OC)O

InChI

InChI=1S/C18H21NO5/c1-19(9-3-4-13(11-19)5-8-18(22)23)12-16(21)14-6-7-15(20)17(10-14)24-2/h3-8,10-11,16,21H,9,12H2,1-2H3,(H-,20,22,23)/p+1/b8-5+