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

• ChemBase ID: 83299
• Molecular Formular: C11H16BrN5O3
• Molecular Mass: 346.18044
• Monoisotopic Mass: 345.0436514
• SMILES: [N+]12(CN3CN(C1)CN(C2)C3)Cc1ccc(o1)[N+](=O)[O-].[Br-]
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)C[N+]12CN3CN(C2)CN(C1)C3.[Br-]
• InChI: InChI=1S/C11H16N5O3.BrH/c17-15(18)11-2-1-10(19-11)3-16-7-12-4-13(8-16)6-14(5-12)9-16;/h1-2H,3-9H2;1H/q+1;/p-1
• InChIKey: NWZXOZMCAFNASZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-nitrofuran-2-yl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium bromide
• IUPAC Traditional name: 1-[(5-nitrofuran-2-yl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium bromide
• Synonyms: 1-[(5-nitro-2-furyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane bromide

Database IDs

• MDL Number: MFCD00099527
• PubChem SID: 162070418
• PubChem CID: 2780033

CALCULATED PROPERTIES

• Acid pKa: 16.77083
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9562078
• LogD (pH = 7.4): -2.9562078
• Log P: -2.9562078
• Molar Refractivity: 76.4905 cm^3
• Polarizability: 25.895983 Å^3
• Polar Surface Area: 68.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true