S-[4-(4-aminocarbonylpyridin-1-ium-1-yl)butyl] 4-chloranylbenzenecarbothioate hexafluorophosphate

Systemtic Name: S-[4-(4-aminocarbonylpyridin-1-ium-1-yl)butyl] 4-chloranylbenzenecarbothioate hexafluorophosphate Openeye Name: S-[4-(4-carbamoylpyridin-1-ium-1-yl)butyl] 4-chlorobenzenecarbothioate hexafluorophosphate CAS Name: 4-chlorobenzenecarbothioic acid S-[4-(4-carbamoyl-1-pyridin-1-iumyl)butyl] ester hexafluorophosphate IUPAC Name: S-[4-(4-carbamoylpyridin-1-ium-1-yl)butyl] 4-chlorobenzenecarbothioate hexafluorophosphate Traditional Name: 4-chlorothiobenzoic acid S-[4-(4-carbamoylpyridin-1-ium-1-yl)butyl] ester hexafluorophosphate Formula: C17H18ClF6N2O2PS MolecularWeight: 494.8192

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)SCCCC[N+]2=CC=C(C=C2)C(=O)N)Cl.F[P-](F)(F)(F)(F)F

Isomeric SMILES

C1=CC(=CC=C1C(=O)SCCCC[N+]2=CC=C(C=C2)C(=O)N)Cl.F[P-](F)(F)(F)(F)F

InChI

InChI=1S/C17H17ClN2O2S.F6P/c18-15-5-3-14(4-6-15)17(22)23-12-2-1-9-20-10-7-13(8-11-20)16(19)21;1-7(2,3,4,5)6/h3-8,10-11H,1-2,9,12H2,(H-,19,21);/q;-1/p+1