bis(trifluoromethylsulfonyl)azanide; methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-pentanoate

Systemtic Name: bis(trifluoromethylsulfonyl)azanide; methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-pentanoate Openeye Name: bis(trifluoromethylsulfonyl)azanide; methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-pentanoate CAS Name: bis(trifluoromethylsulfonyl)azanide; (2S)-2-[[[(1-butyl-2-pyridin-1-iumyl)methylamino]-oxomethyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name: bis(trifluoromethylsulfonyl)azanide; methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methylpentanoate Traditional Name: (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-valeric acid methyl ester; ditriflylazanide Formula: C20H30F6N4O7S2 MolecularWeight: 616.595219

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H29N3O3.C2F6NO4S2/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;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-9,11,14,16H,5-6,10,12-13H2,1-4H3,(H-,19,20,23);/q;-1/p+1/t16-;/m0./s1