dicyano({4-[(1Z)-1-cyano-3-(diethyliminiumyl)prop-1-en-1-yl]phenyl})methanide

• ChemBase ID: 139434
• Molecular Formular: C17H16N4
• Molecular Mass: 276.33574
• Monoisotopic Mass: 276.13749653
• SMILES: CC[N+](=C/C=C(\C#N)/c1ccc(cc1)[C-](C#N)C#N)CC
• Canonical SMILES: CC[N+](=C/C=C(/c1ccc(cc1)[C-](C#N)C#N)\C#N)CC
• InChI: InChI=1S/C17H16N4/c1-3-21(4-2)10-9-16(11-18)14-5-7-15(8-6-14)17(12-19)13-20/h5-10H,3-4H2,1-2H3/b16-9+
• InChIKey: XURNBIJGNBABLW-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyano({4-[(1Z)-1-cyano-3-(diethyliminiumyl)prop-1-en-1-yl]phenyl})methanide
• IUPAC Traditional name: dicyano({4-[(1Z)-1-cyano-3-(diethyliminio)prop-1-en-1-yl]phenyl})methanide
• Synonyms: N-[3-Cyano-3-[4-(dicyanomethyl)phenyl]-2-propenylidene]-N-ethyl-ethaniminium inner salt

Database IDs

• CAS Number: 174280-29-6
• MDL Number: MFCD04040956
• PubChem SID: 162233682; 24874782
• PubChem CID: 10423585

CALCULATED PROPERTIES

• Acid pKa: 10.371054
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3849893
• LogD (pH = 7.4): -1.3829694
• Log P: -1.3850151
• Molar Refractivity: 95.2308 cm^3
• Polarizability: 30.92988 Å^3
• Polar Surface Area: 74.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 698 nm(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C17H16N4

DETAILS

Sigma Aldrich - 572136

Packaging
50 mg in glass bottle