AG003TFX

62698-54-8 | Sodium 2,2',2'',2'''-((((3-oxo-1,3-dihydroisobenzofuran-1,1-diyl)bis(2-hydroxy-3-methyl-5,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetate

AG003TFX

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CAS Number	62698-54-8
Catalog Number	AG003TFX(AGN-PC-0ODTOX)
Chemical Name	Sodium 2,2',2'',2'''-((((3-oxo-1,3-dihydroisobenzofuran-1,1-diyl)bis(2-hydroxy-3-methyl-5,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetate
IUPAC Name	tetrasodium;2-[[5-[1-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxylatomethyl)amino]acetate
InChI	InChI=1S/C32H32N2O12.4Na/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42;;;;/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;/q;4*+1/p-4
InChI Key	KSMPPVYJZJBIES-UHFFFAOYSA-J
MDL Number	MFCD00066371
Molecular Formula	C32H28N2Na4O12
Molecular Weight	724.5300
SMILES	O=C1OC(C2=CC(C)=C(O)C(CN(CC([O-])=O)CC([O-])=O)=C2)(C3=CC(C)=C(O)C(CN(CC([O-])=O)CC([O-])=O)=C3)C4=C1C=CC=C4.[Na+].[Na+].[Na+].[Na+]
Synonyms	62698-54-8, Phthalein Complexon Sodium Salt, o-Cresolphthalein complexone tetrasodium salt, Sodium 2,2',2'',2'''-((((3-oxo-1,3-dihydroisobenzofuran-1,1-diyl)bis(2-hydroxy-3-methyl-5,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetate, o-Cresolphthalexon, water soluble, MFCD00066371, o-Cresolphthalein Complexone sodium salt, pure, PhthaleinComplexonSodiumSalt, AC1L3C9F, AC1Q1UM8, Phthalein complexone sodium salt, CTK8B2855, KS-000015WV, ANW-41184, AKOS025295566, AK176363, Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4), Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, tetrasodium salt, tetrasodium 2,2',2'',2'''-{(3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-methylbenzene-3,1-diyl)methanediylnitrilo]}tetraacetate, TR-031972, tetrasodium 2-[[5-[1-[3-[[bis(2-oxido-2-oxoethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(2-oxido-2-oxoethyl)amino]acetate, tetrasodium;2-[[5-[1-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxylatomethyl)amino]acetate, 2-Cresolphthalexon, o-Cresolphthalein complexone, C32H32N2O12.4Na, AR-1L6582, CID112916, C32-H32-N2-O12.4Na, O-CRESOLPHTHALEINCOMPLEXONETETRASODIUMSALT, Cresolphthalein-bis(methyliminodiacetic Acid) Sodium Salt, Glycine, N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, tetrasodium salt, 2411-89-4, 63779-59-9, Glycine, N,N'-[(3-oxo-1(3H)-isobenzofuranylidene) bis[(6-hydroxy-5-methyl-3,1-phenylene )methylene]]bis[N-(carboxymethyl)-, tetrasodium salt, Glycine, N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, sodium salt (1:4),

Complexity	1030
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	724.123g/mol
Formal Charge	0
Heavy Atom Count	50
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	724.537g/mol
Monoisotopic Mass	724.123g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	234A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number