2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-1-ium chloride

• ChemBase ID: 798372
• Molecular Formular: C13H19ClN5
• Molecular Mass: 280.77646
• Monoisotopic Mass: 280.13289831
• SMILES: [N+]1(C(N(C=C1)C)N=Nc1ccc(cc1)N(C)C)C.[Cl-]
• Canonical SMILES: CN1C=C[N+](C1N=Nc1ccc(cc1)N(C)C)C.[Cl-]
• InChI: InChI=1S/C13H19N5.ClH/c1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4;/h5-10,13H,1-4H3;1H
• InChIKey: RNYZWZVSRYOOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-1-ium chloride
• IUPAC Traditional name: 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1,3-dimethyl-1,2-dihydroimidazol-1-ium chloride
• Synonyms: 2-((4-(dimethylamino)phenyl)azo)-1,3-dimethyl-1h-imidazolium chloride

Database IDs

• CAS Number: 77061-58-6

CALCULATED PROPERTIES

• Acid pKa: 16.865496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0426662
• LogD (pH = 7.4): 3.0479398
• Log P: 3.0480075
• Molar Refractivity: 87.7164 cm^3
• Polarizability: 27.65253 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%