1-(adamantan-1-yl)-3,4-dimethyl-1$l^{5}-pyridin-1-ylium bromide

• ChemBase ID: 55705
• Molecular Formular: C17H24BrN
• Molecular Mass: 322.28316
• Monoisotopic Mass: 321.10921177
• SMILES: C1C2CC3CC1(CC(C2)C3)[n+]1ccc(c(c1)C)C.[Br-]
• Canonical SMILES: Cc1cc[n+](cc1C)C12CC3CC(C2)CC(C1)C3.[Br-]
• InChI: InChI=1S/C17H24N.BrH/c1-12-3-4-18(11-13(12)2)17-8-14-5-15(9-17)7-16(6-14)10-17;/h3-4,11,14-16H,5-10H2,1-2H3;1H/q+1;/p-1
• InChIKey: XIEDZJWLTHFDGA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3,4-dimethyl-1$l^{5}-pyridin-1-ylium bromide
• IUPAC Traditional name: 1-(adamantan-1-yl)-3,4-dimethyl-1$l^{5}-pyridin-1-ylium bromide
• Synonyms: 1-(1-Adamantyl)-3,4-dimethylpyridinium bromide

Database IDs

• MDL Number: MFCD19103291
• PubChem SID: 162060468
• PubChem CID: 56773708

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.069545776
• LogD (pH = 7.4): -0.069545776
• Log P: -0.069545776
• Molar Refractivity: 75.7557 cm^3
• Polarizability: 29.385464 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