aminocarbonyl-hex-5-ynyl-methyl-[3-nitro-4-[2-(trifluoromethyl)pyridin-4-yl]sulfanyl-phenyl]azanium

Systemtic Name: aminocarbonyl-hex-5-ynyl-methyl-[3-nitro-4-[2-(trifluoromethyl)pyridin-4-yl]sulfanyl-phenyl]azanium Openeye Name: carbamoyl-hex-5-ynyl-methyl-[3-nitro-4-[[2-(trifluoromethyl)-4-pyridyl]sulfanyl]phenyl]ammonium CAS Name: carbamoyl-hex-5-ynyl-methyl-[3-nitro-4-[[2-(trifluoromethyl)-4-pyridinyl]thio]phenyl]ammonium IUPAC Name: carbamoyl-hex-5-ynyl-methyl-[3-nitro-4-[2-(trifluoromethyl)pyridin-4-yl]sulfanylphenyl]azanium Traditional Name: carbamoyl-hex-5-ynyl-methyl-[3-nitro-4-[[2-(trifluoromethyl)-4-pyridyl]thio]phenyl]ammonium Formula: C20H20F3N4O3S+ MolecularWeight: 453.45801

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](CCCCC#C)(C1=CC(=C(C=C1)SC2=CC(=NC=C2)C(F)(F)F)[N+](=O)[O-])C(=O)N

Isomeric SMILES

C[N+](CCCCC#C)(C1=CC(=C(C=C1)SC2=CC(=NC=C2)C(F)(F)F)[N+](=O)[O-])C(=O)N

InChI

InChI=1S/C20H19F3N4O3S/c1-3-4-5-6-11-27(2,19(24)28)14-7-8-17(16(12-14)26(29)30)31-15-9-10-25-18(13-15)20(21,22)23/h1,7-10,12-13H,4-6,11H2,2H3,(H-,24,28)/p+1