11-tert-butyl-6-methyl-1,3,6,8,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-2,7,9,11-tetraen-6-ium iodide

• ChemBase编号: 81254
• 分子式: C12H18IN5
• 平均质量: 359.20929
• 单一同位素质量: 359.0606936
• SMILES: n12C3=NCC[N+]3(C)C=Nc1cc(n2)C(C)(C)C.[I-]
• Canonical SMILES: C[N+]12CCN=C2n2c(N=C1)cc(n2)C(C)(C)C.[I-]
• InChI: InChI=1S/C12H18N5.HI/c1-12(2,3)9-7-10-14-8-17(4)6-5-13-11(17)16(10)15-9;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: OTWOYZYPYCAASJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 11-tert-butyl-6-methyl-1,3,6,8,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-2,7,9,11-tetraen-6-ium iodide
• IUPAC传统名: 11-tert-butyl-6-methyl-1,3,6,8,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-2,7,9,11-tetraen-6-ium iodide
• 别名: 8-(tert-butyl)-4-methyl-2,3-dihydroimidazo[1,2-a]pyrazolo[1,5-c][1,3,5]triazin-4-ium iodide

登记号

• MDL号: MFCD00104721
• PubChem SID: 162068373
• PubChem CID: 2777124

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9665049
• LogD (pH = 7.4): -1.9659702
• Log P: -1.9659634
• 摩尔折射率: 89.8106 cm^3
• 极化性: 25.070293 Å^3
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true