methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methyl-butanoate hexafluorophosphate

Systemtic Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methyl-butanoate hexafluorophosphate Openeye Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methyl-butanoate hexafluorophosphate CAS Name: (2S)-2-[[[(1-butyl-2-pyridin-1-iumyl)methylamino]-oxomethyl]amino]-3-methylbutanoic acid methyl ester hexafluorophosphate IUPAC Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methylbutanoate hexafluorophosphate Traditional Name: (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methyl-butyric acid methyl ester hexafluorophosphate Formula: C17H28F6N3O3P MolecularWeight: 467.3867

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC=C1CNC(=O)NC(C(C)C)C(=O)OC.F[P-](F)(F)(F)(F)F

Isomeric SMILES

CCCC[N+]1=CC=CC=C1CNC(=O)N[C@@H](C(C)C)C(=O)OC.F[P-](F)(F)(F)(F)F

InChI

InChI=1S/C17H27N3O3.F6P/c1-5-6-10-20-11-8-7-9-14(20)12-18-17(22)19-15(13(2)3)16(21)23-4;1-7(2,3,4,5)6/h7-9,11,13,15H,5-6,10,12H2,1-4H3,(H-,18,19,22);/q;-1/p+1/t15-;/m0./s1