(4aS)-6-bromo-2-methyl-decahydroisoquinolin-2-ium bromide

• ChemBase ID: 79956
• Molecular Formular: C10H19Br2N
• Molecular Mass: 313.07256
• Monoisotopic Mass: 310.98842361
• SMILES: [NH+]1(CC2CCC(C[C@@H]2CC1)Br)C.[Br-]
• Canonical SMILES: BrC1CCC2[C@H](C1)CC[NH+](C2)C.[Br-]
• InChI: InChI=1S/C10H18BrN.BrH/c1-12-5-4-8-6-10(11)3-2-9(8)7-12;/h8-10H,2-7H2,1H3;1H/t8-,9?,10?;/m0./s1
• InChIKey: QXFUBYULPMVKMK-AYUROHKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS)-6-bromo-2-methyl-decahydroisoquinolin-2-ium bromide
• IUPAC Traditional name: (4aS)-6-bromo-2-methyl-decahydroisoquinolin-2-ium bromide
• Synonyms: 6-bromo-2-methyldecahydroisoquinolinium bromide

Database IDs

• MDL Number: MFCD01114484
• PubChem SID: 162044719
• PubChem CID: 2775659

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.175157
• LogD (pH = 7.4): -0.16286835
• Log P: 2.2713075
• Molar Refractivity: 67.271 cm^3
• Polarizability: 21.809032 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true