1-(adamantan-1-yl)-4-methyl-1$l^{5}-pyridin-1-ylium bromide

• ChemBase ID: 55704
• Molecular Formular: C16H22BrN
• Molecular Mass: 308.25658
• Monoisotopic Mass: 307.09356171
• SMILES: C1C2CC3CC1(CC(C2)C3)[n+]1ccc(cc1)C.[Br-]
• Canonical SMILES: Cc1cc[n+](cc1)C12CC3CC(C2)CC(C1)C3.[Br-]
• InChI: InChI=1S/C16H22N.BrH/c1-12-2-4-17(5-3-12)16-9-13-6-14(10-16)8-15(7-13)11-16;/h2-5,13-15H,6-11H2,1H3;1H/q+1;/p-1
• InChIKey: JROBPRZYLGNZEB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-methyl-1$l^{5}-pyridin-1-ylium bromide
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-methyl-1$l^{5}-pyridin-1-ylium bromide
• Synonyms: 1-(1-Adamantyl)-4-methylpyridinium bromide

Database IDs

• MDL Number: MFCD00168148
• PubChem SID: 162060467
• PubChem CID: 2777898

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.58296716
• LogD (pH = 7.4): -0.58296716
• Log P: -0.58296716
• Molar Refractivity: 70.7145 cm^3
• Polarizability: 27.617859 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false