1$l^{5},2,3,4-tetraazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2-dien-1-ylium bromide

• ChemBase ID: 85216
• Molecular Formular: C8H13BrN4
• Molecular Mass: 245.11962
• Monoisotopic Mass: 244.03235844
• SMILES: [n+]12c3n(CCCC3CCC1)nn2.[Br-]
• Canonical SMILES: C1CC2CCC[n+]3c2n(C1)nn3.[Br-]
• InChI: InChI=1S/C8H13N4.BrH/c1-3-7-4-2-6-12-8(7)11(5-1)9-10-12;/h7H,1-6H2;1H/q+1;/p-1
• InChIKey: KBUSDQSHIMSGIC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{5},2,3,4-tetraazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2-dien-1-ylium bromide
• IUPAC Traditional name: 1$l^{5},2,3,4-tetraazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2-dien-1-ylium bromide
• Synonyms: 4H,5H,6H,6aH,7H,8H,9H-[1,2,3,4]tetraazolo[1,5,4-ij][1,8]naphthyridin-3-ium bromide

Database IDs

• MDL Number: MFCD00832226
• PubChem SID: 162072332
• PubChem CID: 11118287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.479091
• LogD (pH = 7.4): -1.479091
• Log P: -1.479091
• Molar Refractivity: 76.5027 cm^3
• Polarizability: 16.892103 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true