2,4-bis(morpholin-4-yl)-6-(thiophen-2-yl)-1$l^{4},3,5-oxadiazin-1-ylium; tetrachlorodihydridoironuide

• ChemBase编号: 83280
• 分子式: C15H19Cl4FeN4O3S
• 平均质量: 533.05836
• 单一同位素质量: 530.92813471
• SMILES: [o+]1c(N2CCOCC2)nc(N2CCOCC2)nc1c1cccs1.[Fe-](Cl)(Cl)(Cl)Cl
• Canonical SMILES: O1CCN(CC1)c1nc([o+]c(n1)c1cccs1)N1CCOCC1.Cl[Fe-](Cl)(Cl)Cl
• InChI: InChI=1S/C15H19N4O3S.4ClH.Fe/c1-2-12(23-11-1)13-16-14(18-3-7-20-8-4-18)17-15(22-13)19-5-9-21-10-6-19;;;;;/h1-2,11H,3-10H2;4*1H;/q+1;;;;;+3/p-4
• InChIKey: SZQRCEULTVHGJH-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: 2,4-bis(morpholin-4-yl)-6-(thiophen-2-yl)-1$l^{4},3,5-oxadiazin-1-ylium; tetrachlorodihydridoironuide
• IUPAC传统名: 2,4-bis(morpholin-4-yl)-6-(thiophen-2-yl)-1$l^{4},3,5-oxadiazin-1-ylium; tetrachlorodihydridoironuide
• 别名: 2,4-Dimorpholino-6-(2-thienyl)oxadiazinium tetrachloroferrate

登记号

• MDL号: MFCD00151560
• PubChem SID: 162070399
• PubChem CID: 2779996

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2707
• LogD (pH = 7.4): 2.2707
• Log P: 2.2707
• 摩尔折射率: 109.3164 cm^3
• 极化性: 33.080425 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false