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62698-55-9 molecular structure
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tetrasodium 2-[({3-[1-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxylatomethyl)amino]acetate

ChemBase ID: 157832
Molecular Formular: C38H40N2Na4O12
Molecular Mass: 808.68948
Monoisotopic Mass: 808.21720185
SMILES and InChIs

SMILES:
Cc1c(cc(c(c1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C1(c2ccccc2C(=O)O1)c1cc(c(c(c1C)CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C.[Na+].[Na+].[Na+].[Na+]
Canonical SMILES:
[O-]C(=O)CN(Cc1c(O)c(cc(c1C)C1(OC(=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+]
InChI:
InChI=1S/C38H44N2O12.4Na/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48;;;;/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;4*+1/p-4
InChIKey:
VAYRRAYILPWSLZ-UHFFFAOYSA-J

Cite this record

CBID:157832 http://www.chembase.cn/molecule-157832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrasodium 2-[({3-[1-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxylatomethyl)amino]acetate
IUPAC Traditional name
tetrasodium 2-[({3-[1-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-2-benzofuran-1-yl]-6-hydroxy-5-isopropyl-2-methylphenyl}methyl)(carboxylatomethyl)amino]acetate
Synonyms
3′,3″-Bis[N,N-di(carboxymethyl)aminomethyl]thymolphthalein
Thymolphthalein-2′,2″-bis(methyliminodiacetic acid sodium salt)
Thymolphthalexon
3′,3″-双[N,N-二(羧甲基)氨甲基]百里酚酞
百里酚酞-2′,2″-双(甲基亚氨基二乙酸钠盐)
百里酚酞络合指示剂
CAS Number
62698-55-9
MDL Number
MFCD16661172
Beilstein Number
1339087
PubChem SID
162251968
24860634
PubChem CID
112917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33933 external link Add to cart Please log in.
Data Source Data ID
PubChem 112917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.136195  H Acceptors 13 
H Donor LogD (pH = 5.5) -4.189511 
LogD (pH = 7.4) -7.058845  Log P -0.01886382 
Molar Refractivity 234.2735 cm3 Polarizability 72.00506 Å3
Polar Surface Area 233.76 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
indicator for complexometry expand Show data source
Suitability
corresponds for suitability for complexometry expand Show data source
Empirical Formula (Hill Notation)
C38H40N2Na4O12 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33933 external link
General description
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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