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12611-40-4 | Erbate(1-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, hydrogen (1:1), (OC-6-21)-
CAS No: 12611-40-4 Catalog No: AG000RNL MDL No:
Product Description
Catalog Number:
AG000RNL
Chemical Name:
Erbate(1-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, hydrogen (1:1), (OC-6-21)-
CAS Number:
12611-40-4
Molecular Formula:
C30H36Er4N6O24
Molecular Weight:
1533.6686
IUPAC Name:
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;erbium(3+);hydron
InChI:
InChI=1S/C10H16N2O8.Er/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+3/p-3
InChI Key:
ITBPPNQLNDSVBG-UHFFFAOYSA-K
SMILES:
[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Er+3].[Er+3].[Er+3].[Er+3]
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.997g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
456.479g/mol
Monoisotopic Mass:
454.997g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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