CAS 3618-43-7|tetrasodium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)am...

基本信息

化学结构

分子式

C₃₁H₂₈N₂Na₄O₁₃S

分子量

760.5837

精确质量

760.09028709

电荷

InChI

InChI=1S/C31H32N2O13S.4Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;;;;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;/q;4*+1/p-4

InChIKey

YIIQUYHVWRJXEM-UHFFFAOYSA-J

Canonic Smiles

[O-]C(=O)CN(Cc1cc(cc(c1O)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)[O-])CC(=O)[O-])O)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[Na+].[Na+].Cc1c(O)c(CN(CC(=O)[O-])CC(=O)[O-])cc(c1)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1

计算属性

JChem

Acid pKa

1.7009012

质子受体

质子供体

LogD (pH = 5.5)

-7.8401675

LogD (pH = 7.4)

-10.040226

Log P

-2.8623013

摩尔折射率

208.9714

极化性

63.493008

极化表面积

250.83

可自由旋转的化学键

里宾斯基五规则

false

数据来源

名称和标识

IUPAC标准名

tetrasodium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate tetrasodium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ⁶-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate

别名

XYLENOL ORANGE3,3'-bis[N,N-di(Carboxymethyl) aminomethyl]-o-cresolsulfonephthaleine sodium saltXylenol Orange tetrasodium salt二甲酚橙四钠盐3,3′-双[N,N-双(羧甲基)氨基甲基]-邻甲酚磺酰酞四钠盐3,3′-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolsulfonephthalein tetrasodium salt二甲苯酚橙钠盐

IUPAC传统名

tetrapotassium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate tetrasodium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ⁶-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate

名称和标识

数据登录号

EC号

222-805-8

CAS号

3618-43-7

MDL号

MFCD00044293

PubChem SID

1621030122486052924864725

PubChem CID

2724221