(1-amino-2,2-diethoxyethylidene)azanylium chloride

• ChemBase ID: 802405
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: C(=[N+])(C(OCC)OCC)N.[Cl-]
• Canonical SMILES: CCOC(C(=[N+])N)OCC.[Cl-]
• InChI: InChI=1S/C6H13N2O2.ClH/c1-3-9-6(5(7)8)10-4-2;/h6H,3-4,7H2,1-2H3;1H/q+1;/p-1
• InChIKey: IWUWUNHAIFYUPP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2,2-diethoxyethylidene)azanylium chloride
• IUPAC Traditional name: (1-amino-2,2-diethoxyethylidene)azanylium chloride
• Synonyms: 1-AMINO-2,2-DIETHOXYETHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 8.292177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5225147
• LogD (pH = 7.4): -0.27756026
• Log P: -0.5272742
• Molar Refractivity: 36.4882 cm^3
• Polarizability: 14.777876 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%