CAS 25360-72-9|dipotassium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate|disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10$l^{5}-diazatetraphen-1...

基本信息

化学结构

分子式

C₂₈H₁₇N₃Na₂O₉S₃

分子量

681.62382

精确质量

680.9922307

电荷

InChI

InChI=1S/C28H19N3O9S3.2Na/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17;;/h1-16H,(H3,32,33,34,35,36,37,38,39,40);;/q;2*+1/p-2

InChIKey

QZKHGYGBYOUFGK-UHFFFAOYSA-L

Canonic Smiles

[O-]S(=O)(=O)c1ccc2c(c1)c(cc1c2nc2ccccc2[n+]1c1ccccc1)Nc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(cc1)c1nc3c(cccc3)[n+](c3ccccc3)c1cc2Nc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]

计算属性

JChem

LogD (pH = 7.4)

-1.31

LogD (pH = 5.5)

-1.31

Log P

-0.55

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

false

Acid pKa

-3.44

极化表面积

200.40

极化性

60.47

摩尔折射率

163.35

数据来源

名称和标识

IUPAC传统名

dipotassium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10λ⁵-diazatetraphen-10-ylium-2-sulfonate disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10lambda5-diazatetraphen-10-ylium-2-sulfonate

IUPAC标准名

disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10λ⁵-diazatetraphen-10-ylium-2-sulfonate disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10λ⁵-diazatetraphen-10-ylium-2-sulfonate

别名

Acid Red 103AZO CARMINE BAZOCARMINE BAzocarmine BAcid red 103azocarmine BC.I. 50090

名称和标识

数据登录号

EC号

246-897-4

CAS号

25360-72-9

PubChem SID

16208980524847256252162808

PubChem CID

6099365