2-(ethylimino)-1,1-dimethyl-1,3-diazinan-1-ium chloride

• ChemBase ID: 85776
• Molecular Formular: C8H18ClN3
• Molecular Mass: 191.70162
• Monoisotopic Mass: 191.11892527
• SMILES: [N+]1(/C(=N\CC)/NCCC1)(C)C.[Cl-]
• Canonical SMILES: CC/N=C\1/NCCC[N+]1(C)C.[Cl-]
• InChI: InChI=1S/C8H18N3.ClH/c1-4-9-8-10-6-5-7-11(8,2)3;/h4-7H2,1-3H3,(H,9,10);1H/q+1;/p-1
• InChIKey: JGOOQFBVYPOANM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylimino)-1,1-dimethyl-1,3-diazinan-1-ium chloride
• IUPAC Traditional name: 2-(ethylimino)-1,1-dimethyl-1,3-diazinan-1-ium chloride
• Synonyms: N1-(1,1-dimethylhexahydropyrimidin-1-ium-2-yliden)ethan-1-amine chloride

Database IDs

• CAS Number: 66922-57-4
• MDL Number: MFCD00203486
• PubChem SID: 162072892
• PubChem CID: 15884328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.841941
• LogD (pH = 7.4): -4.352283
• Log P: -3.7244241
• Molar Refractivity: 58.7431 cm^3
• Polarizability: 18.06126 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true