(E)-N'-hydroxy-2-[({4-[(E)-N'-hydroxycarbamimidoyl]phenyl}({2-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)amino)methyl]benzene-1-carboximidamide

• ChemBase编号: 298082
• 分子式: C23H25N7O3
• 平均质量: 447.4897
• 单一同位素质量: 447.2018877
• SMILES: c1ccc(c(c1)CN(Cc1ccccc1/C(=N/O)/N)c1ccc(cc1)/C(=N\O)/N)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(cc1)N(Cc1ccccc1/C(=N/O)/N)Cc1ccccc1/C(=N\O)/N)/N
• InChI: InChI=1S/C23H25N7O3/c24-21(27-31)15-9-11-18(12-10-15)30(13-16-5-1-3-7-19(16)22(25)28-32)14-17-6-2-4-8-20(17)23(26)29-33/h1-12,31-33H,13-14H2,(H2,24,27)(H2,25,28)(H2,26,29)
• InChIKey: NZUMNESPIRKGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-hydroxy-2-[({4-[(E)-N'-hydroxycarbamimidoyl]phenyl}({2-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)amino)methyl]benzene-1-carboximidamide
• IUPAC传统名: (E)-N'-hydroxy-2-[({4-[(E)-N'-hydroxycarbamimidoyl]phenyl}({2-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)amino)methyl]benzene-1-carboximidamide
• 别名: 4-[双(-甲胺肟苯甲基)氨]苄胺肟; 4-[Bis(2-amidoximobenzyl)amino]benzamidoxime

登记号

• MDL号: MFCD16660855
• PubChem SID: 180683613
• PubChem CID: 73995340

理论计算性质

• Acid pKa: 9.183095
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 1.5320022
• LogD (pH = 7.4): 2.2546558
• Log P: 2.2820961
• 摩尔折射率: 128.7784 cm^3
• 极化性: 47.48355 Å^3
• 极化表面积: 179.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%