2-(2-methoxy-4-{3-methoxy-4-[4-(4-nitrophenyl)-5-phenyl-4H-1,2λ5,3,4-tetrazol-2-ylium-2-yl]phenyl}phenyl)-4-(4-nitrophenyl)-5-phenyl-4H-1,2λ5,3,4-tetrazol-2-ylium methanol hydrate dichloride

• ChemBase编号: 158756
• 分子式: C41H36Cl2N10O8
• 平均质量: 867.69274
• 单一同位素质量: 866.20946352
• SMILES: CO.COc1cc(ccc1[n+]1nc(n(n1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1)c1ccc(c(c1)OC)[n+]1nc(n(n1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1.O.[Cl-].[Cl-]
• Canonical SMILES: COc1cc(ccc1[n+]1nc(n(n1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1)c1ccc(c(c1)OC)[n+]1nc(n(n1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1.OC.O.[Cl-].[Cl-]
• InChI: InChI=1S/C40H30N10O6.CH4O.2ClH.H2O/c1-55-37-25-29(13-23-35(37)47-41-39(27-9-5-3-6-10-27)45(43-47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-42-40(28-11-7-4-8-12-28)46(44-48)32-17-21-34(22-18-32)50(53)54;1-2;;;/h3-26H,1-2H3;2H,1H3;2*1H;1H2/q+2;;;;/p-2
• InChIKey: RAMYNPGXWWDCAB-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{3-methoxy-4-[4-(4-nitrophenyl)-5-phenyl-4H-1,2λ^5,3,4-tetrazol-2-ylium-2-yl]phenyl}phenyl)-4-(4-nitrophenyl)-5-phenyl-4H-1,2λ^5,3,4-tetrazol-2-ylium methanol hydrate dichloride
• IUPAC传统名: 2-(2-methoxy-4-{3-methoxy-4-[4-(4-nitrophenyl)-5-phenyl-1,2λ^5,3,4-tetrazol-2-ylium-2-yl]phenyl}phenyl)-4-(4-nitrophenyl)-5-phenyl-1,2λ^5,3,4-tetrazol-2-ylium methanol hydrate dichloride
• 别名: Nitrotetrazolium Blue chloride monohydrate

登记号

• MDL号: MFCD00150013
• PubChem SID: 24897501; 162252892
• PubChem CID: 6364509

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 3.4396257
• LogD (pH = 7.4): 3.4396257
• Log P: 3.4396257
• 摩尔折射率: 272.4386 cm^3
• 极化性: 82.26013 Å^3
• 极化表面积: 179.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 189 °C (dec.)(lit.)
• 紫外吸收波长: λmax 259 nm

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 20/21/22-39/23/24/25
• 安全公开号: 36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H315-H319-H370
• GHS警示性声明: P260-P305 + P351 + P338-P307 + P311

产品相关信息

• 杂质: <8 wt. % methanol
• Empirical Formula (Hill Notation): C40H30Cl2N10O6 · H2O · CH3OH

详细说明

Sigma Aldrich - N15405

包装
1 g in glass bottle
100 mg in glass bottle
Application
Used in the detection of nucleic acid hybridization.1 Also used in the detection of ascorbate peroxidase activity in native gels by inhibition of reduction.2