1-[(2,6-dichloropyridin-4-yl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium bromide

• ChemBase ID: 84390
• Molecular Formular: C12H16BrCl2N5
• Molecular Mass: 381.09894
• Monoisotopic Mass: 378.9966129
• SMILES: [N+]12(CN3CN(C1)CN(C2)C3)Cc1cc(nc(c1)Cl)Cl.[Br-]
• Canonical SMILES: Clc1cc(cc(n1)Cl)C[N+]12CN3CN(C2)CN(C1)C3.[Br-]
• InChI: InChI=1S/C12H16Cl2N5.BrH/c13-11-1-10(2-12(14)15-11)3-19-7-16-4-17(8-19)6-18(5-16)9-19;/h1-2H,3-9H2;1H/q+1;/p-1
• InChIKey: XGEVRRGHHRPQSB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichloropyridin-4-yl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium bromide
• IUPAC Traditional name: 1-[(2,6-dichloropyridin-4-yl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium bromide
• Synonyms: 1-[(2,6-dichloro-4-pyridyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane bromide

Database IDs

• MDL Number: MFCD00207333
• PubChem SID: 162071506
• PubChem CID: 2782026

CALCULATED PROPERTIES

• Acid pKa: 16.97978
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6149584
• LogD (pH = 7.4): -1.6149584
• Log P: -1.6149584
• Molar Refractivity: 87.0969 cm^3
• Polarizability: 30.07331 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true