3-[2-methyl-3,4-bis(oxidanyl)pyridin-1-ium-1-yl]propyl 4-fluoranylbenzoate

Systemtic Name: 3-[2-methyl-3,4-bis(oxidanyl)pyridin-1-ium-1-yl]propyl 4-fluoranylbenzoate Openeye Name: 3-(3,4-dihydroxy-2-methyl-pyridin-1-ium-1-yl)propyl 4-fluorobenzoate CAS Name: 4-fluorobenzoic acid 3-(3,4-dihydroxy-2-methyl-1-pyridin-1-iumyl)propyl ester IUPAC Name: 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-fluorobenzoate Traditional Name: 4-fluorobenzoic acid 3-(3,4-dihydroxy-2-methyl-pyridin-1-ium-1-yl)propyl ester Formula: C16H17FNO4+ MolecularWeight: 306.308883

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=CC(=C1O)O)CCCOC(=O)C2=CC=C(C=C2)F

Isomeric SMILES

CC1=[N+](C=CC(=C1O)O)CCCOC(=O)C2=CC=C(C=C2)F

InChI

InChI=1S/C16H16FNO4/c1-11-15(20)14(19)7-9-18(11)8-2-10-22-16(21)12-3-5-13(17)6-4-12/h3-7,9,20H,2,8,10H2,1H3/p+1