triethylazanium 5-cyano-3-[3-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene)prop-1-en-1-yl]-1-ethyl-4-methyl-6-oxo-1,6-dihydropyridin-2-olate

• ChemBase编号: 158554
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: CCn1c(c(c(c(c1=O)C#N)C)/C=C/C=C/1\C(=C(C(=O)N(C1=O)CC)C#N)C)[O-].CC[NH+](CC)CC
• Canonical SMILES: CCN1C(=O)/C(=C/C=C/c2c(C)c(C#N)c(=O)n(c2[O-])CC)/C(=C(C1=O)C#N)C.CC[NH+](CC)CC
• InChI: InChI=1S/C21H20N4O4.C6H15N/c1-5-24-18(26)14(12(3)16(10-22)20(24)28)8-7-9-15-13(4)17(11-23)21(29)25(6-2)19(15)27;1-4-7(5-2)6-3/h7-9,26H,5-6H2,1-4H3;4-6H2,1-3H3
• InChIKey: DUMMGUQUIPPFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: triethylazanium 5-cyano-3-[3-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene)prop-1-en-1-yl]-1-ethyl-4-methyl-6-oxo-1,6-dihydropyridin-2-olate
• IUPAC传统名: TEAH 5-cyano-3-[3-(5-cyano-1-ethyl-4-methyl-2,6-dioxopyridin-3-ylidene)prop-1-en-1-yl]-1-ethyl-4-methyl-6-oxopyridin-2-olate
• 别名: CG 21-1005 dye; Oxonol 595

登记号

• CAS号: 88969-31-7
• EC号: 289-457-7
• MDL号: MFCD00286243
• PubChem SID: 24867605; 162252690
• PubChem CID: 16212874

理论计算性质

• Acid pKa: 8.382052
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.128259
• LogD (pH = 7.4): 1.0857863
• Log P: 1.1288283
• 摩尔折射率: 129.4594 cm^3
• 极化性: 39.301743 Å^3
• 极化表面积: 128.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 253-257 °C(lit.)
• 紫外吸收波长: λmax 600 nm

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 主要成分: Dye content, 97%
• Empirical Formula (Hill Notation): C27H35N5O4