disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate

C10H14FeN2Na2O12S — CID 173117895

IUPACdisodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.O=S(=O)([O-])[O-].[Fe+2].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.Fe.2Na.H2O4S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;(H2,1,2,3,4)/q;+2;2*+1;/p-4
InChIKeyPSXBUBJLERBJRE-UHFFFAOYSA-J
MW488.12 g/mol
LogP-12.07
Rot. Bonds11

About disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate

disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate (PubChem CID 173117895) has the molecular formula C10H14FeN2Na2O12S and a molecular weight of 488.12 g/mol. Its IUPAC name is disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate.

Molecular Properties

Compound Namedisodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate
PubChem CID173117895
Molecular FormulaC10H14FeN2Na2O12S
Molecular Weight488.12 g/mol
Exact Mass487.94
IUPAC Namedisodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.O=S(=O)([O-])[O-].[Fe+2].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.Fe.2Na.H2O4S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;(H2,1,2,3,4)/q;+2;2*+1;/p-4
InChIKeyPSXBUBJLERBJRE-UHFFFAOYSA-J
XLogP-12.07
TPSA241.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.12
LogP ≤ 5-12.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173365071
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(2+)
CID 138400041
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;heptahydrate
CID 173335259
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate
CID 18996428
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
CID 5284392
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;trihydrate
CID 172753841
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cadmium;hydrate
CID 91886326
azanium;sodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
CID 118855692
dicalcium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;chloride
CID 175289098
trisodium;2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;methane
CID 172874974

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate?
The IUPAC name of disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate (CID 173117895) is disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate.
What is the SMILES notation for disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate?
The canonical SMILES for disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.O=S(=O)([O-])[O-].[Fe+2].[Na+].[Na+].
What is the InChIKey of disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate?
The InChIKey is PSXBUBJLERBJRE-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H16N2O8.Fe.2Na.H2O4S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;(H2,1,2,3,4)/q;+2;2*+1;/p-4.
What are the key properties of disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate?
disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate has a molecular weight of 488.12 g/mol, XLogP of -12.07, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate is sourced from PubChem (CID 173117895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).