methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-pentanoate hexafluorophosphate

Systemtic Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-pentanoate hexafluorophosphate Openeye Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-pentanoate hexafluorophosphate CAS Name: (2S)-2-[[[(1-butyl-2-pyridin-1-iumyl)methylamino]-oxomethyl]amino]-4-methylpentanoic acid methyl ester hexafluorophosphate IUPAC Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methylpentanoate hexafluorophosphate Traditional Name: (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-valeric acid methyl ester hexafluorophosphate Formula: C18H30F6N3O3P MolecularWeight: 481.41328

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H29N3O3.F6P/c1-5-6-10-21-11-8-7-9-15(21)13-19-18(23)20-16(12-14(2)3)17(22)24-4;1-7(2,3,4,5)6/h7-9,11,14,16H,5-6,10,12-13H2,1-4H3,(H-,19,20,23);/q;-1/p+1/t16-;/m0./s1