disodium 5-{[4-(morpholin-4-yl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino}-2-[(E)-2-(4-{[4-(morpholin-4-yl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino}-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate

• ChemBase编号: 169271
• 分子式: C40H38N12Na2O8S2
• 平均质量: 924.91486
• 单一同位素质量: 924.2172368
• SMILES: n1c(nc(nc1Nc1ccccc1)Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1c(cc(cc1)Nc1nc(nc(n1)Nc1ccccc1)N1CCOCC1)S(=O)(=O)[O-])N1CCOCC1.[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)[O-])Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+]
• InChI: InChI=1S/C40H40N12O8S2.2Na/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52;;/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b12-11+
• InChIKey: VUJGKADZTYCLIL-YHPRVSEPSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-{[4-(morpholin-4-yl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino}-2-[(E)-2-(4-{[4-(morpholin-4-yl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino}-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate
• IUPAC传统名: disodium 5-{[4-(morpholin-4-yl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino}-2-[(E)-2-(4-{[4-(morpholin-4-yl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino}-2-sulfonatophenyl)ethenyl]benzenesulfonate
• 别名: 2,2'-(1,2-Ethenediyl)bis[5-[[4-(4-morpholinyl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic Acid Sodium Salt; 4,4'-Bis[(4-anilino-6-morpholino-s-triazin-2-yl)amino]-2,2'-stilbenedisulfonic Acid Disodium Salt; Belofor KD 2; Belotex KD; Blancophor BBH; Blankophor BBH; Heliofor 3BC; Heliofor BDC; Hiltamine Arctic White DML; Kayaphor MAS; Leukopur PAM; MBBH 766; Mikephor TB; Tinopal AMS; Fluorescent Brightener 71 (~65%)

登记号

• CAS号: 16090-02-1
• PubChem SID: 162263403
• PubChem CID: 6433657

理论计算性质

• Acid pKa: -2.8186092
• 质子受体: 20
• 质子供体: 4
• LogD (pH = 5.5): 2.694468
• LogD (pH = 7.4): 3.2848012
• Log P: 1.7799625
• 摩尔折射率: 234.0686 cm^3
• 极化性: 87.11987 Å^3
• 极化表面积: 264.8 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - F596080

Fluorescent (optical) brighteners are known for their characteristics of protecting baculoviruses against deactivation by UV light and enhancing the activity of these agents as microbial insecticides on hosts and semipermissive hosts. Fluorescent brighten

参考文献

• Darken, M., et al.: Science, 1962, 133, 1704 (1962)
• Hamm, J., et al.: J. Econ. Entomol., 85, 2149 (1962)
• Abot, A., et al.: Biol. Control., 7, 126 (1962)