ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate

C26H44Fe4N2O24 — CID 159221534

IUPACethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCN.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/C2H8N2.12C2H4O2.4Fe/c3-1-2-4;12*1-2(3)4;;;;/h1-4H2;12*1H3,(H,3,4);;;;/q;;;;;;;;;;;;;4*+3/p-12
InChIKeyKRTFBBOWUYGWIB-UHFFFAOYSA-B
MW992.01 g/mol
LogP-16.03
Rot. Bonds1

About ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate

ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate (PubChem CID 159221534) has the molecular formula C26H44Fe4N2O24 and a molecular weight of 992.01 g/mol. Its IUPAC name is ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate.

Molecular Properties

Compound Nameethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate
PubChem CID159221534
Molecular FormulaC26H44Fe4N2O24
Molecular Weight992.01 g/mol
Exact Mass991.97
IUPAC Nameethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCN.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/C2H8N2.12C2H4O2.4Fe/c3-1-2-4;12*1-2(3)4;;;;/h1-4H2;12*1H3,(H,3,4);;;;/q;;;;;;;;;;;;;4*+3/p-12
InChIKeyKRTFBBOWUYGWIB-UHFFFAOYSA-B
XLogP-16.03
TPSA533.60 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.01
LogP ≤ 5-16.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Related Compounds

octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate
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bis(ethane-1,2-diamine);platinum(2+);diacetate
CID 175317527
ethane-1,2-diamine;nickel(2+);acetate
CID 23344047
copper;ethane-1,2-diamine;diacetate
CID 160578350
diazanium;zinc;ethane-1,2-diamine;tetraacetate
CID 172851360
disodium;ethane-1,2-diamine;diacetate;dihydrate
CID 172826063
disodium;acetic acid;ethane-1,2-diamine;diacetate
CID 91971119
2-aminoacetate;iron(3+);diacetate
CID 174987571
calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate
CID 172759124
trisodium;2-aminoacetate;diacetate
CID 20975811
zinc;ethane-1,2-diamine;carbonate
CID 88673860
acetic acid;copper;ethane-1,2-diamine
CID 88782929

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate?
The IUPAC name of ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate (CID 159221534) is ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate.
What is the SMILES notation for ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate?
The canonical SMILES for ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCN.[Fe+3].[Fe+3].[Fe+3].[Fe+3].
What is the InChIKey of ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate?
The InChIKey is KRTFBBOWUYGWIB-UHFFFAOYSA-B. The full InChI is InChI=1S/C2H8N2.12C2H4O2.4Fe/c3-1-2-4;12*1-2(3)4;;;;/h1-4H2;12*1H3,(H,3,4);;;;/q;;;;;;;;;;;;;4*+3/p-12.
What are the key properties of ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate?
ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate has a molecular weight of 992.01 g/mol, XLogP of -16.03, 1 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate is sourced from PubChem (CID 159221534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).