1H-1,2,3-benzotriazol-1-yl[bis(dimethylamino)methylidene]oxidanium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 291738
• Molecular Formular: C11H16F6N5OP
• Molecular Mass: 379.2418202
• Monoisotopic Mass: 379.09966611
• SMILES: CN(C)C(=[O+]n1nnc2ccccc12)N(C)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN(C(=[O+]n1nnc2c1cccc2)N(C)C)C
• InChI: InChI=1S/C11H16N5O.F6P/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1
• InChIKey: UQYZFNUUOSSNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazol-1-yl[bis(dimethylamino)methylidene]oxidanium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 1,2,3-benzotriazol-1-yl[bis(dimethylamino)methylidene]oxidanium hexafluorophosphate
• Synonyms: O-Benzotriazol-1-yl-N,N,N',N'-tetramethyluronium hexafluorophosphate

Database IDs

• CAS Number: 94790-37-1
• MDL Number: MFCD00075445
• PubChem SID: 180677269
• PubChem CID: 2733084

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47793543
• LogD (pH = 7.4): -0.4779354
• Log P: -0.4779354
• Molar Refractivity: 87.9788 cm^3
• Polarizability: 25.811207 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%