({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)dimethylnonylazanium bromide

• ChemBase ID: 184934
• Molecular Formular: C21H40BrN
• Molecular Mass: 386.453
• Monoisotopic Mass: 385.23441229
• SMILES: C12C(=CCC(C1(C)C)C2)C[N+](CCCCCCCCC)(C)C.[Br-]
• Canonical SMILES: CCCCCCCCC[N+](CC1=CCC2CC1C2(C)C)(C)C.[Br-]
• InChI: InChI=1S/C21H40N.BrH/c1-6-7-8-9-10-11-12-15-22(4,5)17-18-13-14-19-16-20(18)21(19,2)3;/h13,19-20H,6-12,14-17H2,1-5H3;1H/q+1;/p-1
• InChIKey: PHCVAAZRPFOBMX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)dimethylnonylazanium bromide
• IUPAC Traditional name: ({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)dimethylnonylazanium bromide

Database IDs

• PubChem SID: 164240844
• PubChem CID: 44656482

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6140425
• LogD (pH = 7.4): 1.6140425
• Log P: 1.6140425
• Molar Refractivity: 111.016 cm^3
• Polarizability: 39.250977 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds