2-[2-(4-aminophenyl)diazen-1-yl]-1,3-dimethyl-2,3-dihydro-1H-imidazol-1-ium chloride

• ChemBase ID: 798415
• Molecular Formular: C11H15ClN5
• Molecular Mass: 252.7233
• Monoisotopic Mass: 252.10159819
• SMILES: [N+]1(C(N(C=C1)C)N=Nc1ccc(cc1)N)C.[Cl-]
• Canonical SMILES: CN1C=C[N+](C1N=Nc1ccc(cc1)N)C.[Cl-]
• InChI: InChI=1S/C11H15N5.ClH/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;/h3-8,11H,12H2,1-2H3;1H
• InChIKey: HNHIXHZUQXUYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 97404-02-9

CALCULATED PROPERTIES

• Acid pKa: 16.872692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1088243
• LogD (pH = 7.4): 2.1110096
• Log P: 2.1110375
• Molar Refractivity: 77.9882 cm^3
• Polarizability: 23.97081 Å^3
• Polar Surface Area: 58.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%