tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)hydrazin-1-ylidene]-5-oxo-5,6-dihydronaphthalene-1,3-disulfonate

• ChemBase编号: 108668
• 分子式: C34H24N6Na4O16S4
• 平均质量: 992.80404
• 单一同位素质量: 991.97223984
• SMILES: [Na+].[Na+].[Na+].[Na+].COc1c(N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(c1)c1cc(OC)c(N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])cc1
• Canonical SMILES: COc1cc(ccc1N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H28N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
• InChIKey: UPKAWFACSJWKND-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)hydrazin-1-ylidene]-5-oxo-5,6-dihydronaphthalene-1,3-disulfonate
• IUPAC传统名: tetrapotassium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazin-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)hydrazin-1-ylidene]-5-oxonaphthalene-1,3-disulfonate
• 别名: CHICAGO BLUE 6B; BRILLANT BENZO BLUE 6BA

登记号

• CAS号: 2610-05-1
• EC号: 220-026-8
• PubChem SID: 162095671
• PubChem CID: 9566045

理论计算性质

• Acid pKa: -3.4086266
• 质子受体: 22
• 质子供体: 4
• LogD (pH = 5.5): -5.1388526
• LogD (pH = 7.4): -5.1388574
• Log P: -4.27171
• 摩尔折射率: 215.214 cm^3
• 极化性: 82.899506 Å^3
• 极化表面积: 382.22 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: QJ6430000

详细说明

MP Biomedicals - 05214348

MP Biomedicals Rare Chemical collection