N-[bis(acetyloxy)(dicyclohexylazaniumyl)palladio]-N-cyclohexylcyclohexanaminium

• ChemBase ID: 44036
• Molecular Formular: C28H52N2O4Pd++
• Molecular Mass: 587.14348
• Monoisotopic Mass: 586.29619415
• SMILES: [Pd]([NH+](C1CCCCC1)C1CCCCC1)([NH+](C1CCCCC1)C1CCCCC1)(OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[Pd]([NH+](C1CCCCC1)C1CCCCC1)([NH+](C1CCCCC1)C1CCCCC1)OC(=O)C
• InChI: InChI=1S/2C12H23N.2C2H4O2.Pd/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-2(3)4;/h2*11-13H,1-10H2;2*1H3,(H,3,4);/q;;;;+4/p-2
• InChIKey: CWWOXURZETXBDF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(acetyloxy)(dicyclohexylazaniumyl)palladio]-N-cyclohexylcyclohexanaminium
• IUPAC Traditional name: N-[bis(acetyloxy)(dicyclohexylaminio)palladio]-N-cyclohexylcyclohexanaminium; N-[bis(acetyloxy)(dicyclohexylammonio)palladio]-N-cyclohexylcyclohexanaminium
• Synonyms: Bis(dicyclohexylamino)palladium acetate

Database IDs

• CAS Number: 628339-96-8
• MDL Number: MFCD09996893
• PubChem SID: 162048799
• PubChem CID: 45588331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.625531
• LogD (pH = 7.4): 3.9598072
• Log P: 5.8034
• Molar Refractivity: 158.1056 cm^3
• Polarizability: 58.970013 Å^3
• Polar Surface Area: 61.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140 (dec) °C; 140°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%