3-(diethylamino)-7-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-5-phenyl-5$l^{5},10-phenazin-5-ylium chloride

• ChemBase编号: 110160
• 分子式: C28H26ClN5O
• 平均质量: 483.99194
• 单一同位素质量: 483.18258816
• SMILES: [Cl-].CCN(CC)c1cc2[n+](c3ccccc3)c3c(ccc(N/N=C\4/C=CC(=O)C=C4)c3)nc2cc1
• Canonical SMILES: CCN(c1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N/N=C/1\C=CC(=O)C=C1)CC.[Cl-]
• InChI: InChI=1S/C28H25N5O.ClH/c1-3-32(4-2)23-13-17-26-28(19-23)33(22-8-6-5-7-9-22)27-18-21(12-16-25(27)29-26)31-30-20-10-14-24(34)15-11-20;/h5-19H,3-4H2,1-2H3;1H
• InChIKey: VJDDAARZIFHSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-7-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-5-phenyl-5$l^{5},10-phenazin-5-ylium chloride
• IUPAC传统名: 3-(diethylamino)-7-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-5-phenyl-5$l^{5},10-phenazin-5-ylium chloride
• 别名: DIAZINE BLACK

登记号

• CAS号: 4443-99-6
• PubChem SID: 162095442
• PubChem CID: 9891477

理论计算性质

• Log P: 3.4310799
• 摩尔折射率: 150.5422 cm^3
• 极化性: 54.44448 Å^3
• 极化表面积: 61.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.871224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3621607
• LogD (pH = 7.4): 3.4257252