2-[bis(carboxylatomethyl)amino]acetate;iron(3+)

C6H6FeNO6 — CID 27880

IUPAC2-[bis(carboxylatomethyl)amino]acetate;iron(3+)
SMILESO=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[Fe+3]
InChIInChI=1S/C6H9NO6.Fe/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);/q;+3/p-3
InChIKeyFXDLIMJMHVKXAR-UHFFFAOYSA-K
MW243.96 g/mol
LogP-5.46
Rot. Bonds6

About 2-[bis(carboxylatomethyl)amino]acetate;iron(3+)

2-[bis(carboxylatomethyl)amino]acetate;iron(3+) (PubChem CID 27880) has the molecular formula C6H6FeNO6 and a molecular weight of 243.96 g/mol. Its IUPAC name is 2-[bis(carboxylatomethyl)amino]acetate;iron(3+).

Molecular Properties

Compound Name2-[bis(carboxylatomethyl)amino]acetate;iron(3+)
PubChem CID27880
Molecular FormulaC6H6FeNO6
Molecular Weight243.96 g/mol
Exact Mass243.95
IUPAC Name2-[bis(carboxylatomethyl)amino]acetate;iron(3+)
SMILESO=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[Fe+3]
InChIInChI=1S/C6H9NO6.Fe/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);/q;+3/p-3
InChIKeyFXDLIMJMHVKXAR-UHFFFAOYSA-K
XLogP-5.46
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.96
LogP ≤ 5-5.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxylatomethyl)amino]acetate;iron(3+)?
The IUPAC name of 2-[bis(carboxylatomethyl)amino]acetate;iron(3+) (CID 27880) is 2-[bis(carboxylatomethyl)amino]acetate;iron(3+).
What is the SMILES notation for 2-[bis(carboxylatomethyl)amino]acetate;iron(3+)?
The canonical SMILES for 2-[bis(carboxylatomethyl)amino]acetate;iron(3+) is O=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[Fe+3].
What is the InChIKey of 2-[bis(carboxylatomethyl)amino]acetate;iron(3+)?
The InChIKey is FXDLIMJMHVKXAR-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H9NO6.Fe/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);/q;+3/p-3.
What are the key properties of 2-[bis(carboxylatomethyl)amino]acetate;iron(3+)?
2-[bis(carboxylatomethyl)amino]acetate;iron(3+) has a molecular weight of 243.96 g/mol, XLogP of -5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxylatomethyl)amino]acetate;iron(3+) is sourced from PubChem (CID 27880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).