2-azido-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-$l^{5}-phosphanuide

• ChemBase ID: 65339
• Molecular Formular: C5H10F6N5P
• Molecular Mass: 285.1305802
• Monoisotopic Mass: 285.0578013
• SMILES: C1[N+](=C(N(C1)C)N=[N+]=[N-])C.[P-](F)(F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.[N-]=[N+]=NC1=[N+](C)CCN1C
• InChI: InChI=1S/C5H10N5.F6P/c1-9-3-4-10(2)5(9)7-8-6;1-7(2,3,4,5)6/h3-4H2,1-2H3;/q+1;-1
• InChIKey: SKAIRSILDPLHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-$l^{5}-phosphanuide
• IUPAC Traditional name: 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium; hexafluoro-$l^{5}-phosphanuide
• Synonyms: 2-Azido-1,3-dimethylimidazolinium hexafluorophosphate

Database IDs

• CAS Number: 1266134-54-6
• MDL Number: MFCD18782891
• PubChem SID: 162031078
• PubChem CID: 53342899

CALCULATED PROPERTIES

• Acid pKa: 3.9785533
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.6178021
• LogD (pH = 7.4): -3.621547
• Log P: -3.5075507
• Molar Refractivity: 49.1875 cm^3
• Polarizability: 13.673821 Å^3
• Polar Surface Area: 35.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false