octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate

C50H132Fe4N18O40 — CID 173404224

IUPACoctaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate
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-].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.NCCN.NCCN.NCCN.NCCN.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/5C2H8N2.20C2H4O2.4Fe.8H3N/c5*3-1-2-4;20*1-2(3)4;;;;;;;;;;;;/h5*1-4H2;20*1H3,(H,3,4);;;;;8*1H3/q;;;;;;;;;;;;;;;;;;;;;;;;;4*+3;;;;;;;;/p-12
InChIKeyAHVGEXDLEXRCPA-UHFFFAOYSA-B
MW1849.07 g/mol
LogP-27.36
Rot. Bonds5

About octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate

octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate (PubChem CID 173404224) has the molecular formula C50H132Fe4N18O40 and a molecular weight of 1849.07 g/mol. Its IUPAC name is octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate.

Molecular Properties

Compound Nameoctaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate
PubChem CID173404224
Molecular FormulaC50H132Fe4N18O40
Molecular Weight1849.07 g/mol
Exact Mass1848.62
IUPAC Nameoctaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate
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-].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.NCCN.NCCN.NCCN.NCCN.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/5C2H8N2.20C2H4O2.4Fe.8H3N/c5*3-1-2-4;20*1-2(3)4;;;;;;;;;;;;/h5*1-4H2;20*1H3,(H,3,4);;;;;8*1H3/q;;;;;;;;;;;;;;;;;;;;;;;;;4*+3;;;;;;;;/p-12
InChIKeyAHVGEXDLEXRCPA-UHFFFAOYSA-B
XLogP-27.36
TPSA1354.80 Ų
H-Bond Donors18
H-Bond Acceptors50
Rotatable Bonds5
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.07
LogP ≤ 5-27.36
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

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Related Compounds

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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
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
azanium;N'-(2-aminoethyl)ethane-1,2-diamine;iron(4+);pentaacetate
CID 157360906
zinc;ethane-1,2-diamine;carbonate
CID 88673860

Frequently Asked Questions

What is the IUPAC name of octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate?
The IUPAC name of octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate (CID 173404224) is octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate.
What is the SMILES notation for octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate?
The canonical SMILES for octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate 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-].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.NCCN.NCCN.NCCN.NCCN.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate?
The InChIKey is AHVGEXDLEXRCPA-UHFFFAOYSA-B. The full InChI is InChI=1S/5C2H8N2.20C2H4O2.4Fe.8H3N/c5*3-1-2-4;20*1-2(3)4;;;;;;;;;;;;/h5*1-4H2;20*1H3,(H,3,4);;;;;8*1H3/q;;;;;;;;;;;;;;;;;;;;;;;;;4*+3;;;;;;;;/p-12.
What are the key properties of octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate?
octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate has a molecular weight of 1849.07 g/mol, XLogP of -27.36, 5 rotatable bonds, 18 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate is sourced from PubChem (CID 173404224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).