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

• ChemBase ID: 187512
• Molecular Formular: C26H44ClNO4
• Molecular Mass: 470.08486
• Monoisotopic Mass: 469.29588657
• SMILES: C12(C(C(CC1OC(=O)C[N+](CC(=O)OC1C3(C(C(C1)CC3)(C)C)C)(C)C)CC2)(C)C)C.[Cl-]
• Canonical SMILES: O=C(C[N+](CC(=O)OC1CC2C(C1(C)CC2)(C)C)(C)C)OC1CC2C(C1(C)CC2)(C)C.[Cl-]
• InChI: InChI=1S/C26H44NO4.ClH/c1-23(2)17-9-11-25(23,5)19(13-17)30-21(28)15-27(7,8)16-22(29)31-20-14-18-10-12-26(20,6)24(18,3)4;/h17-20H,9-16H2,1-8H3;1H/q+1;/p-1
• InChIKey: ZXRPXMMAOGBGHK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243422
• PubChem CID: 44656621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29165748
• LogD (pH = 7.4): 0.29165748
• Log P: 0.29165748
• Molar Refractivity: 131.7151 cm^3
• Polarizability: 48.694954 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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