3-[[4-[[(6E)-4-hexyl-6-hydroxyimino-3-oxidanylidene-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]phenyl]carbonylamino]propanoic acid; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 3-[[4-[[(6E)-4-hexyl-6-hydroxyimino-3-oxidanylidene-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]phenyl]carbonylamino]propanoic acid; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 3-[[4-[[(6E)-4-hexyl-6-hydroxyimino-3-oxo-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]benzoyl]amino]propanoic acid; 2,2,2-trifluoroacetate CAS Name: 3-[[[4-[[(6E)-4-hexyl-6-hydroxyimino-3-oxo-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]phenyl]-oxomethyl]amino]propanoic acid; 2,2,2-trifluoroacetate IUPAC Name: 3-[[4-[[(6E)-4-hexyl-6-hydroxyimino-3-oxo-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]benzoyl]amino]propanoic acid; 2,2,2-trifluoroacetate Traditional Name: 3-[[4-[[(6E)-4-hexyl-6-hydroximino-3-keto-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]benzoyl]amino]propionic acid; 2,2,2-trifluoroacetate Formula: C25H33F3N4O7 MolecularWeight: 558.54733

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2C[N+](CC2=NO)(CC1=O)CC3=CC=C(C=C3)C(=O)NCCC(=O)O.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CCCCCCN1C\2C[N+](C/C2=N\O)(CC1=O)CC3=CC=C(C=C3)C(=O)NCCC(=O)O.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C23H32N4O5.C2HF3O2/c1-2-3-4-5-12-26-20-15-27(16-21(26)28,14-19(20)25-32)13-17-6-8-18(9-7-17)23(31)24-11-10-22(29)30;3-2(4,5)1(6)7/h6-9,20H,2-5,10-16H2,1H3,(H2-,24,29,30,31,32);(H,6,7)/b25-19+;