(4aR,7S)-7-bromo-2-methyl-decahydroisoquinolin-2-ium bromide

• ChemBase ID: 83542
• Molecular Formular: C10H19Br2N
• Molecular Mass: 313.07256
• Monoisotopic Mass: 310.98842361
• SMILES: [NH+]1(CC2C[C@@H](Br)CC[C@@H]2CC1)C.[Br-]
• Canonical SMILES: Br[C@H]1CC[C@H]2C(C1)C[NH+](CC2)C.[Br-]
• InChI: InChI=1S/C10H18BrN.BrH/c1-12-5-4-8-2-3-10(11)6-9(8)7-12;/h8-10H,2-7H2,1H3;1H/t8-,9?,10+;/m1./s1
• InChIKey: KCXPJTRPYDCSMF-NKUWADJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7S)-7-bromo-2-methyl-decahydroisoquinolin-2-ium bromide
• IUPAC Traditional name: (4aR,7S)-7-bromo-2-methyl-decahydroisoquinolin-2-ium bromide
• Synonyms: 7-bromo-2-methylperhydroisoquinolinium bromide

Database IDs

• MDL Number: MFCD00220448
• PubChem SID: 162070659
• PubChem CID: 2780479

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.19951087
• Log P: 2.2713075
• Molar Refractivity: 67.271 cm^3
• Polarizability: 21.809034 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.179761