1,2-dimethyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium chloride

• ChemBase ID: 798482
• Molecular Formular: C13H26ClN2
• Molecular Mass: 245.81194
• Monoisotopic Mass: 245.17845152
• SMILES: [N+]1(C(N(C=C1)CCCCCCCC)C)C.[Cl-]
• Canonical SMILES: CCCCCCCCN1C=C[N+](C1C)C.[Cl-]
• InChI: InChI=1S/C13H26N2.ClH/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;/h11-13H,4-10H2,1-3H3;1H
• InChIKey: KCTZWDWNLXVDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium chloride
• IUPAC Traditional name: 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium chloride
• Synonyms: 1,2-dimethyl-3-octyl-1h-imidazolium chloride

Database IDs

• CAS Number: 1007398-58-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4704258
• LogD (pH = 7.4): 3.5520153
• Log P: 3.5531614
• Molar Refractivity: 78.3621 cm^3
• Polarizability: 26.330359 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%