2-chloro-1,3-dimethylimidazolidin-1-ium chloride

• ChemBase ID: 798603
• Molecular Formular: C5H12Cl2N2
• Molecular Mass: 171.06818
• Monoisotopic Mass: 170.03775375
• SMILES: [NH+]1(C(N(CC1)C)Cl)C.[Cl-]
• Canonical SMILES: CN1CC[NH+](C1Cl)C.[Cl-]
• InChI: InChI=1S/C5H11ClN2.ClH/c1-7-3-4-8(2)5(7)6;/h5H,3-4H2,1-2H3;1H
• InChIKey: BNGPVKSKKYIJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dimethylimidazolidin-1-ium chloride
• IUPAC Traditional name: 2-chloro-1,3-dimethylimidazolidin-1-ium chloride
• Synonyms: 2-chloro-1,3-dimethylimidazolidinium chloride

Database IDs

• CAS Number: 37091-73-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0636251
• LogD (pH = 7.4): 1.0637745
• Log P: 1.0637764
• Molar Refractivity: 47.0138 cm^3
• Polarizability: 14.057681 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%