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

• ChemBase ID: 186901
• Molecular Formular: C26H46ClNO3
• Molecular Mass: 456.10134
• Monoisotopic Mass: 455.31662202
• SMILES: C12(C(C(CC1OC(=O)C[N+](CCOC1C3(C(C(C1)CC3)(C)C)C)(C)C)CC2)(C)C)C.[Cl-]
• Canonical SMILES: O=C(C[N+](CCOC1CC2C(C1(C)CC2)(C)C)(C)C)OC1CC2C(C1(C)CC2)(C)C.[Cl-]
• InChI: InChI=1S/C26H46NO3.ClH/c1-23(2)18-9-11-25(23,5)20(15-18)29-14-13-27(7,8)17-22(28)30-21-16-19-10-12-26(21,6)24(19,3)4;/h18-21H,9-17H2,1-8H3;1H/q+1;/p-1
• InChIKey: MZFXJSDEXLBSAD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242811
• PubChem CID: 44655143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6208046
• LogD (pH = 7.4): 0.6208046
• Log P: 0.6208046
• Molar Refractivity: 131.9049 cm^3
• Polarizability: 48.620697 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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