1,3-bis(adamantan-1-yl)-3H-1λ5,3-benzodiazol-1-ylium chloride

• ChemBase ID: 140423
• Molecular Formular: C27H35ClN2
• Molecular Mass: 423.0332
• Monoisotopic Mass: 422.24887681
• SMILES: c1ccc2c(c1)n(c[n+]2C12CC3CC(C1)CC(C3)C2)C12CC3CC(C1)CC(C3)C2.[Cl-]
• Canonical SMILES: c1ccc2c(c1)n(c[n+]2C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3.[Cl-]
• InChI: InChI=1S/C27H35N2.ClH/c1-2-4-25-24(3-1)28(26-11-18-5-19(12-26)7-20(6-18)13-26)17-29(25)27-14-21-8-22(15-27)10-23(9-21)16-27;/h1-4,17-23H,5-16H2;1H/q+1;/p-1
• InChIKey: GMYUUHXEUIPSKA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(adamantan-1-yl)-3H-1λ^5,3-benzodiazol-1-ylium chloride
• IUPAC Traditional name: 1,3-bis(adamantan-1-yl)-1λ^5,3-benzodiazol-1-ylium chloride
• Synonyms: 1,3-Bis(1-adamanthyl)benzimidazolium chloride; 氯化 1,3-双(1-金刚烷基)苯并咪唑

Database IDs

• PubChem SID: 162234667; 24885148
• PubChem CID: 16218257

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7612153
• LogD (pH = 7.4): 1.7612153
• Log P: 1.7612153
• Molar Refractivity: 116.2915 cm^3
• Polarizability: 47.28055 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-292 °C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C27H35ClN2

DETAILS

Sigma Aldrich - 673188

Packaging
500 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.