[3-[3-(4-azanylpyridin-1-ium-1-yl)propoxy]-5-methyl-phenyl] 2-fluoranylbenzenesulfonate

Systemtic Name: [3-[3-(4-azanylpyridin-1-ium-1-yl)propoxy]-5-methyl-phenyl] 2-fluoranylbenzenesulfonate Openeye Name: [3-[3-(4-aminopyridin-1-ium-1-yl)propoxy]-5-methyl-phenyl] 2-fluorobenzenesulfonate CAS Name: 2-fluorobenzenesulfonic acid [3-[3-(4-amino-1-pyridin-1-iumyl)propoxy]-5-methylphenyl] ester IUPAC Name: [3-[3-(4-aminopyridin-1-ium-1-yl)propoxy]-5-methylphenyl] 2-fluorobenzenesulfonate Traditional Name: 2-fluorobenzenesulfonic acid [3-[3-(4-aminopyridin-1-ium-1-yl)propoxy]-5-methyl-phenyl] ester Formula: C21H22FN2O4S+ MolecularWeight: 417.473783

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2F)OCCC[N+]3=CC=C(C=C3)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2F)OCCC[N+]3=CC=C(C=C3)N

InChI

InChI=1S/C21H21FN2O4S/c1-16-13-18(27-12-4-9-24-10-7-17(23)8-11-24)15-19(14-16)28-29(25,26)21-6-3-2-5-20(21)22/h2-3,5-8,10-11,13-15,23H,4,9,12H2,1H3/p+1