(2-cyanoethyl)dimethylazanium bromide

• ChemBase ID: 79939
• Molecular Formular: C5H11BrN2
• Molecular Mass: 179.05824
• Monoisotopic Mass: 178.01056036
• SMILES: N#CCC[NH+](C)C.[Br-]
• Canonical SMILES: N#CCC[NH+](C)C.[Br-]
• InChI: InChI=1S/C5H10N2.BrH/c1-7(2)5-3-4-6;/h3,5H2,1-2H3;1H
• InChIKey: CITYBCVEVFKGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanoethyl)dimethylazanium bromide
• IUPAC Traditional name: (2-cyanoethyl)dimethylazanium bromide
• Synonyms: (2-cyanoethyl)(dimethyl)ammonium bromide

Database IDs

• MDL Number: MFCD01114483
• PubChem SID: 162044702
• PubChem CID: 2775636

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4729714
• LogD (pH = 7.4): -0.16196626
• Log P: -0.036885623
• Molar Refractivity: 40.7683 cm^3
• Polarizability: 11.243953 Å^3
• Polar Surface Area: 28.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true