6-bromo-decahydroisoquinoline hydrobromide

• ChemBase ID: 80404
• Molecular Formular: C9H17Br2N
• Molecular Mass: 299.04598
• Monoisotopic Mass: 296.97277355
• SMILES: N1CCC2CC(Br)CCC2C1.Br
• Canonical SMILES: BrC1CCC2C(C1)CCNC2.Br
• InChI: InChI=1S/C9H16BrN.BrH/c10-9-2-1-8-6-11-4-3-7(8)5-9;/h7-9,11H,1-6H2;1H
• InChIKey: MULJNNJCIXOMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-decahydroisoquinoline hydrobromide
• IUPAC Traditional name: 6-bromo-decahydroisoquinoline hydrobromide
• Synonyms: 6-bromoperhydroisoquinoline hydrobromide

Database IDs

• MDL Number: MFCD01565830
• PubChem SID: 162067524
• PubChem CID: 2776085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.345913
• LogD (pH = 7.4): -0.96505314
• Log P: 1.8882596
• Molar Refractivity: 50.9594 cm^3
• Polarizability: 20.033413 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true