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Home Carboxys Glycine, N,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-4',5'-diyl)bis(methylene)]bis[N-(carboxymethyl)-

Glycine, N,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-4',5'-diyl)bis(methylene)]bis[N-(carboxymethyl)-

CAS No.:
207124-64-9
Catalog Number:
AG002IV0
Molecular Formula:
C30H26N2O13
Molecular Weight:
622.5330
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Product Description
Catalog Number:
AG002IV0
Chemical Name:
Glycine, N,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-4',5'-diyl)bis(methylene)]bis[N-(carboxymethyl)-
CAS Number:
207124-64-9
Molecular Formula:
C30H26N2O13
Molecular Weight:
622.5330
MDL Number:
MFCD00042745
IUPAC Name:
2-[[5'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]methyl-(carboxymethyl)amino]acetic acid
InChI:
InChI=1S/C30H26N2O13/c33-21-7-5-19-27(16(21)9-31(11-23(35)36)12-24(37)38)44-28-17(10-32(13-25(39)40)14-26(41)42)22(34)8-6-20(28)30(19)18-4-2-1-3-15(18)29(43)45-30/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChI Key:
KPUIOAAOQUWUNH-UHFFFAOYSA-N
SMILES:
OC(=O)CN(Cc1c(O)ccc2c1Oc1c(CN(CC(=O)O)CC(=O)O)c(O)ccc1C12OC(=O)c2c1cccc2)CC(=O)O
Properties
Complexity:
1070  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
622.143g/mol
Formal Charge:
0
Heavy Atom Count:
45  
Hydrogen Bond Acceptor Count:
15  
Hydrogen Bond Donor Count:
6  
Isotope Atom Count:
0
Molecular Weight:
622.539g/mol
Monoisotopic Mass:
622.143g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
232A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.1  
Literature
Title Journal
Selective ultratrace detection of Al(III) and Ga(III) complexed with a calcein isomer by capillary zone electrophoresis with laser-induced fluorescence detection. Comparison of emissive polyaminocarboxylates as derivatizing ligands. Journal of chromatography. A 20070126
Properties