8-(pyridin-2-yl)-5λ5,8-diazaspiro[4.5]decan-5-ylium bromide

• ChemBase ID: 121864
• Molecular Formular: C13H20BrN3
• Molecular Mass: 298.222
• Monoisotopic Mass: 297.08405966
• SMILES: N1(c2ncccc2)CC[N+]2(CC1)CCCC2.[Br-]
• Canonical SMILES: c1ccc(nc1)N1CC[N+]2(CC1)CCCC2.[Br-]
• InChI: InChI=1S/C13H20N3.BrH/c1-2-6-14-13(5-1)15-7-11-16(12-8-15)9-3-4-10-16;/h1-2,5-6H,3-4,7-12H2;1H/q+1;/p-1
• InChIKey: MZVXUPJIQIQYTI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(pyridin-2-yl)-5λ^5,8-diazaspiro[4.5]decan-5-ylium bromide
• IUPAC Traditional name: 8-(pyridin-2-yl)-5λ^5,8-diazaspiro[4.5]decan-5-ylium bromide
• Synonyms: 8-(pyridin-2-yl)-5,8-diazaspiro[4.5]decan-5-ium bromide

Database IDs

• PubChem SID: 162216217
• PubChem CID: 658423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.2449663
• LogD (pH = 7.4): -2.4845028
• Log P: -2.4513447
• Molar Refractivity: 78.1479 cm^3
• Polarizability: 25.310461 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-