2-methoxy-N-({4-[N-(2-methoxy-4-nitrophenyl)carboximidoyl]phenyl}methylidene)-4-nitroaniline

• ChemBase编号: 107917
• 分子式: C22H18N4O6
• 平均质量: 434.40152
• 单一同位素质量: 434.12263432
• SMILES: COc1c(ccc(c1)[N+](=O)[O-])/N=C/c1ccc(cc1)/C=N/c1c(OC)cc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1/N=C/c1ccc(cc1)/C=N/c1ccc(cc1OC)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C22H18N4O6/c1-31-21-11-17(25(27)28)7-9-19(21)23-13-15-3-5-16(6-4-15)14-24-20-10-8-18(26(29)30)12-22(20)32-2/h3-14H,1-2H3
• InChIKey: HFSFGVIBVDLEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({4-[N-(2-methoxy-4-nitrophenyl)carboximidoyl]phenyl}methylidene)-4-nitroaniline
• IUPAC传统名: 2-methoxy-N-({4-[N-(2-methoxy-4-nitrophenyl)carboximidoyl]phenyl}methylidene)-4-nitroaniline
• 别名: N,N'-TEREPHTHALYLIDENE-BIS(2-METHOXY-4-NITROANILINE

登记号

• PubChem SID: 162105741
• PubChem CID: 330213

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 5.2863913
• LogD (pH = 7.4): 5.2863936
• Log P: 5.2863936
• 摩尔折射率: 124.293 cm^3
• 极化性: 43.40135 Å^3
• 极化表面积: 134.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05205469

MP Biomedicals Rare Chemical collection