1-[(4-{1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium-1-ylmethyl}phenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium dibromide

• ChemBase ID: 80229
• Molecular Formular: C20H32Br2N8
• Molecular Mass: 544.32968
• Monoisotopic Mass: 542.11166706
• SMILES: [N+]12(CN3CN(C1)CN(C2)C3)Cc1ccc(cc1)C[N+]12CN3CN(C1)CN(C2)C3.[Br-].[Br-]
• Canonical SMILES: C1N2CN3CN1C[N+](C2)(C3)Cc1ccc(cc1)C[N+]12CN3CN(C2)CN(C1)C3.[Br-].[Br-]
• InChI: InChI=1S/C20H32N8.2BrH/c1-2-20(6-28-16-24-10-25(17-28)12-26(11-24)18-28)4-3-19(1)5-27-13-21-7-22(14-27)9-23(8-21)15-27;;/h1-4H,5-18H2;2*1H/q+2;;/p-2
• InChIKey: SIANNNOLTGFOBJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium-1-ylmethyl}phenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium dibromide
• IUPAC Traditional name: 1-[(4-{1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium-1-ylmethyl}phenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium dibromide
• Synonyms: 1-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)benzyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane dibromide

Database IDs

• MDL Number: MFCD00829391
• PubChem SID: 162067349
• PubChem CID: 2775926

CALCULATED PROPERTIES

• Acid pKa: 17.793694
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -6.0647054
• LogD (pH = 7.4): -6.064705
• Log P: -6.064705
• Molar Refractivity: 128.9852 cm^3
• Polarizability: 43.809464 Å^3
• Polar Surface Area: 19.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false