N-[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]-5-nitro-pyridin-1-ium-2-amine

Systemtic Name: N-[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]-5-nitro-pyridin-1-ium-2-amine Openeye Name: N-[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]-5-nitro-pyridin-1-ium-2-amine CAS Name: N-[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylthio]propyl]-5-nitro-2-pyridin-1-iumamine IUPAC Name: N-[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]-5-nitropyridin-1-ium-2-amine Traditional Name: [2-methyl-2-[[3-(trifluoromethyl)benzyl]thio]propyl]-(5-nitropyridin-1-ium-2-yl)amine Formula: C17H19F3N3O2S+ MolecularWeight: 386.41187

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CNC1=[NH+]C=C(C=C1)[N+](=O)[O-])SCC2=CC(=CC=C2)C(F)(F)F

Isomeric SMILES

CC(C)(CNC1=[NH+]C=C(C=C1)[N+](=O)[O-])SCC2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C17H18F3N3O2S/c1-16(2,11-22-15-7-6-14(9-21-15)23(24)25)26-10-12-4-3-5-13(8-12)17(18,19)20/h3-9H,10-11H2,1-2H3,(H,21,22)/p+1