CAS 1945-77-3|tetrapotassium 2-[({3-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-hydroxy-5-isopropyl-2-methylphenyl}meth...

基本信息

化学结构

分子式

C₃₇H₄₀N₂Na₄O₁₃S

分子量

844.74318

精确质量

844.18418747

电荷

InChI

InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4

InChIKey

DIZZDZCUMBBRSG-UHFFFAOYSA-J

Canonic Smiles

[O-]C(=O)CN(Cc1c(O)c(cc(c1C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[Na+].[Na+].CC(C)c1c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c(C)c(c1)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C

计算属性

JChem

Acid pKa

1.9336019

质子受体

质子供体

LogD (pH = 5.5)

-4.8982444

LogD (pH = 7.4)

-7.428298

Log P

-0.4982241

摩尔折射率

237.353

极化性

74.30564

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传统名

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

IUPAC标准名

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

别名

METHYLTHYMOL BLUE3,3'-Bis[N,N-di(carboxymethyl)aminomethyl]thymolsulfonephthalein sodium saltThymolsulfonphthalein-3',3"-bis(methyliminodiacetic acid sodium salt)METHYL THYMOL BLUEMTBThymolsulfonphthalein-3′,3″-bis(methyliminodiacetic acid sodium salt)3,3′-双[N,N-二(羧甲基)氨基甲基]百里酚蓝钠盐Methylthymol Blue sodium salt甲基百里酚蓝钠盐百里酚蓝-3′,3″-双(甲基亚氨基二乙酸钠盐)3,3′-Bis[N,N-di(carboxymethyl)aminomethyl]thymolsulfonephthalein sodium salt

名称和标识

数据登录号

EC号

217-743-3

CAS号

1945-77-3

PubChem CID

73037

PubChem SID

1620913252489175924860242

MDL号

MFCD00148905