[3-[2-(4-azanylpyridin-1-ium-1-yl)ethoxy]-5-methyl-phenyl] 2-chloranylbenzenesulfonate

Systemtic Name: [3-[2-(4-azanylpyridin-1-ium-1-yl)ethoxy]-5-methyl-phenyl] 2-chloranylbenzenesulfonate Openeye Name: [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methyl-phenyl] 2-chlorobenzenesulfonate CAS Name: 2-chlorobenzenesulfonic acid [3-[2-(4-amino-1-pyridin-1-iumyl)ethoxy]-5-methylphenyl] ester IUPAC Name: [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate Traditional Name: 2-chlorobenzenesulfonic acid [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methyl-phenyl] ester Formula: C20H20ClN2O4S+ MolecularWeight: 419.9018

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2Cl)OCC[N+]3=CC=C(C=C3)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2Cl)OCC[N+]3=CC=C(C=C3)N

InChI

InChI=1S/C20H19ClN2O4S/c1-15-12-17(26-11-10-23-8-6-16(22)7-9-23)14-18(13-15)27-28(24,25)20-5-3-2-4-19(20)21/h2-9,12-14,22H,10-11H2,1H3/p+1