sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate

• ChemBase编号: 105701
• 分子式: C27H31N2NaO6S2
• 平均质量: 566.66461
• 单一同位素质量: 566.152123
• SMILES: [Na+].CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: CC[N+](=C1C=C/C(=C(\c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Na+]
• InChI: InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
• InChIKey: SJEYSFABYSGQBG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate
• IUPAC传统名: potassium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate; sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate
• 别名: 二硫蓝 VN 150 钠盐; 酸性蓝 1 钠盐; 专利蓝 VF 钠盐; αZURIN 2G; PATENT BLUE VIOLET; Acid blue 1 sodium salt; Disulfin blue VN 150 sodium salt; Patent blue VF sodium salt; Acid Blue 1; Sulfan Blue; Patent Blue VF

登记号

• CAS号: 129-17-9
• EC号: 204-934-1
• MDL号: MFCD00012119
• Beilstein号: 4108121
• PubChem SID: 24851867; 24886977; 162093850
• PubChem CID: 8507
• Color Index Number: 42045

理论计算性质

• Acid pKa: -2.5209832
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6925533
• LogD (pH = 7.4): 0.7935479
• Log P: 2.048843
• 摩尔折射率: 169.5713 cm^3
• 极化性: 57.287685 Å^3
• 极化表面积: 120.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 635 nm (2nd); λmax-410 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: BP6830000
• 德国WGK号: 1
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: Dye Content ~70%
• 级别: for microscopy
• 主要成分: Dye content, 50%
• Empirical Formula (Hill Notation): C27H31N2NaO6S2

详细说明

MP Biomedicals - 05203433

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02193791

C.I. 42045
(Patent Blue; Acid Blue 1; Sulfan Blue)
Dye content: ~ 70%

Sigma Aldrich - 198218

包装
25 g in glass bottle