diethylbis[2-oxo-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]azanium chloride

• ChemBase ID: 186483
• Molecular Formular: C28H48ClNO4
• Molecular Mass: 498.13802
• Monoisotopic Mass: 497.3271867
• SMILES: C12(C(C(CC1OC(=O)C[N+](CC(=O)OC1C3(C(C(C1)CC3)(C)C)C)(CC)CC)CC2)(C)C)C.[Cl-]
• Canonical SMILES: CC[N+](CC(=O)OC1CC2C(C1(C)CC2)(C)C)(CC(=O)OC1CC2C(C1(C)CC2)(C)C)CC.[Cl-]
• InChI: InChI=1S/C28H48NO4.ClH/c1-9-29(10-2,17-23(30)32-21-15-19-11-13-27(21,7)25(19,3)4)18-24(31)33-22-16-20-12-14-28(22,8)26(20,5)6;/h19-22H,9-18H2,1-8H3;1H/q+1;/p-1
• InChIKey: XBOCXGGEFKYQCI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: diethylbis[2-oxo-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]azanium chloride
• IUPAC Traditional name: diethylbis[2-oxo-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]azanium chloride

Database IDs

• PubChem SID: 164242393
• PubChem CID: 44658739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0052733
• LogD (pH = 7.4): 1.0052733
• Log P: 1.0052733
• Molar Refractivity: 141.2123 cm^3
• Polarizability: 52.376324 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds