1,1,3,3-tetracyano-2-phenylprop-2-en-1-ide; tetraethylazanium

• ChemBase ID: 83880
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: N#CC(=C(c1ccccc1)[C-](C#N)C#N)C#N.[N+](CC)(CC)(CC)CC
• Canonical SMILES: CC[N+](CC)(CC)CC.N#C[C-](C(=C(C#N)C#N)c1ccccc1)C#N
• InChI: InChI=1S/C13H5N4.C8H20N/c14-6-11(7-15)13(12(8-16)9-17)10-4-2-1-3-5-10;1-5-9(6-2,7-3)8-4/h1-5H;5-8H2,1-4H3/q-1;+1
• InChIKey: JMFJCLRHDCCGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetracyano-2-phenylprop-2-en-1-ide; tetraethylazanium
• IUPAC Traditional name: 1,1,3,3-tetracyano-2-phenylprop-2-en-1-ide; tetraethylammonium
• Synonyms: 2-Phenyl-tetracyanoprop-2-en-1-oniatotetraethylammoniate

Database IDs

• MDL Number: MFCD00204004
• PubChem SID: 162070997
• PubChem CID: 2781058

CALCULATED PROPERTIES

• Acid pKa: 4.796717
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7011729
• LogD (pH = 7.4): -0.26112017
• Log P: 1.4468585
• Molar Refractivity: 61.1679 cm^3
• Polarizability: 22.32953 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true