sodium 3-({ethyl[4-({4-[ethyl({[3-(sulfonatomethyl)phenyl]methyl})amino]phenyl}[4-(ethylamino)-3-methylphenyl]methylidene)cyclohexa-2,5-dien-1-ylidene]azaniumyl}methyl)benzene-1-sulfonate

• ChemBase编号: 155804
• 分子式: C41H44N3NaO6S2
• 平均质量: 761.92433
• 单一同位素质量: 761.25692242
• SMILES: CCNc1ccc(cc1C)/C(=C/1\C=C/C(=[N+](\CC)/Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)N(CC)Cc1cccc(c1)CS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCNc1ccc(cc1C)/C(=C\1/C=C/C(=[N+](\Cc2cccc(c2)S(=O)(=O)[O-])/CC)/C=C1)/c1ccc(cc1)N(Cc1cccc(c1)CS(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C41H45N3O6S2.Na/c1-5-42-40-23-18-36(24-30(40)4)41(35-16-21-38(22-17-35)44(7-3)28-32-11-9-13-39(26-32)52(48,49)50)34-14-19-37(20-15-34)43(6-2)27-31-10-8-12-33(25-31)29-51(45,46)47;/h8-26H,5-7,27-29H2,1-4H3,(H2,45,46,47,48,49,50);/q;+1/p-1
• InChIKey: DFURDPDUYZMHFH-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-({ethyl[4-({4-[ethyl({[3-(sulfonatomethyl)phenyl]methyl})amino]phenyl}[4-(ethylamino)-3-methylphenyl]methylidene)cyclohexa-2,5-dien-1-ylidene]azaniumyl}methyl)benzene-1-sulfonate
• IUPAC传统名: sodium 3-({ethyl[4-({4-[ethyl({[3-(sulfonatomethyl)phenyl]methyl})amino]phenyl}[4-(ethylamino)-3-methylphenyl]methylidene)cyclohexa-2,5-dien-1-ylidene]ammonio}methyl)benzenesulfonate
• 别名: Brilliant blue G; Brilliant indocyanine G; Page blue G 90

登记号

• CAS号: 6104-60-5
• MDL号: MFCD00151516
• PubChem SID: 162249942; 24886909
• PubChem CID: 16218506
• Color Index Number: 42665

理论计算性质

• Acid pKa: -1.7273042
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.4925194
• LogD (pH = 7.4): 3.6084235
• Log P: 3.6483107
• 摩尔折射率: 233.8703 cm^3
• 极化性: 81.20975 Å^3
• 极化表面积: 132.68 Å^2
• 可自由旋转的化学键: 14
• 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