sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate

• ChemBase编号: 156036
• 分子式: C27H31N2NaO7S2
• 平均质量: 582.66401
• 单一同位素质量: 582.14703762
• SMILES: CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1cc(c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: CC[N+](=C1C=C/C(=C(\c2cc(O)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Na+]
• InChI: InChI=1S/C27H32N2O7S2.Na/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;+1/p-1
• InChIKey: PMLFOMWMYRKZRF-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}-6-hydroxybenzene-1,3-disulfonate
• IUPAC传统名: sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate
• 别名: Food Blue 5 sodium salt; Patent blue V sodium salt; Acid blue 3 sodium salt

登记号

• CAS号: 20262-76-4
• EC号: 243-654-4
• MDL号: MFCD09608138
• Beilstein号: 4108121
• PubChem SID: 162250174; 24852936
• PubChem CID: 9916325
• Color Index Number: 42051

理论计算性质

• Acid pKa: -2.6119459
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0365336
• LogD (pH = 7.4): 1.1391705
• Log P: 2.3966973
• 摩尔折射率: 171.5522 cm^3
• 极化性: 57.915283 Å^3
• 极化表面积: 140.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: for microscopy
• Empirical Formula (Hill Notation): C27H31N2NaO7S2