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

C10H12FeN2NaO8 — CID 27461

IUPACsodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3].[Na+]
InChIInChI=1S/C10H16N2O8.Fe.Na/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;+1/p-4
InChIKeyMKWYFZFMAMBPQK-UHFFFAOYSA-J
MW367.05 g/mol
LogP-10.41
Rot. Bonds11

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

sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+) (PubChem CID 27461) has the molecular formula C10H12FeN2NaO8 and a molecular weight of 367.05 g/mol. Its IUPAC name is sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+).

Molecular Properties

Compound Namesodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
PubChem CID27461
Molecular FormulaC10H12FeN2NaO8
Molecular Weight367.05 g/mol
Exact Mass366.98
IUPAC Namesodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3].[Na+]
InChIInChI=1S/C10H16N2O8.Fe.Na/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;+1/p-4
InChIKeyMKWYFZFMAMBPQK-UHFFFAOYSA-J
XLogP-10.41
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.05
LogP ≤ 5-10.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Ethylenediaminetetraacetic Acid
CID 6049
Edetate Calcium Disodium Anhydrous
CID 6093170
Edetate Disodium
CID 636371
Diethylenetriaminepentaacetic acid
CID 3053
Edetate Sodium
CID 6144
Ethylenediaminetetraacetic acid disodium salt
CID 8759
Pentetate Calcium Trisodium
CID 25513
Pentetate Zinc Trisodium
CID 164209
Disodium EDTA
CID 9839867
Disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 9902403
EDTA disodium salt
CID 13020083
Edta disodium
CID 44120005

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)?
The IUPAC name of sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+) (CID 27461) is sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+).
What is the SMILES notation for sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)?
The canonical SMILES for sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+) is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3].[Na+].
What is the InChIKey of sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)?
The InChIKey is MKWYFZFMAMBPQK-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H16N2O8.Fe.Na/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;+1/p-4.
What are the key properties of sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)?
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+) has a molecular weight of 367.05 g/mol, XLogP of -10.41, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+) is sourced from PubChem (CID 27461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).