(2-oxidanyl-3-pyridin-1-ium-1-yl-propyl) 2-ethyl-4-(2-hydroxyphenyl)pentanoate

Systemtic Name: (2-oxidanyl-3-pyridin-1-ium-1-yl-propyl) 2-ethyl-4-(2-hydroxyphenyl)pentanoate Openeye Name: (2-hydroxy-3-pyridin-1-ium-1-yl-propyl) 2-ethyl-4-(2-hydroxyphenyl)pentanoate CAS Name: 2-ethyl-4-(2-hydroxyphenyl)pentanoic acid [2-hydroxy-3-(1-pyridin-1-iumyl)propyl] ester IUPAC Name: (2-hydroxy-3-pyridin-1-ium-1-ylpropyl) 2-ethyl-4-(2-hydroxyphenyl)pentanoate Traditional Name: 2-ethyl-4-(2-hydroxyphenyl)valeric acid (2-hydroxy-3-pyridin-1-ium-1-yl-propyl) ester Formula: C21H28NO4+ MolecularWeight: 358.45132

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(C)C1=CC=CC=C1O)C(=O)OCC(C[N+]2=CC=CC=C2)O

Isomeric SMILES

CCC(CC(C)C1=CC=CC=C1O)C(=O)OCC(C[N+]2=CC=CC=C2)O

InChI

InChI=1S/C21H27NO4/c1-3-17(13-16(2)19-9-5-6-10-20(19)24)21(25)26-15-18(23)14-22-11-7-4-8-12-22/h4-12,16-18,23H,3,13-15H2,1-2H3/p+1