acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate

C18H39FeN4O12 — CID 172701648

IUPACacetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCNCCNCCN.[Fe+3]
InChIInChI=1S/C6H18N4.6C2H4O2.Fe/c7-1-3-9-5-6-10-4-2-8;6*1-2(3)4;/h9-10H,1-8H2;6*1H3,(H,3,4);/q;;;;;;;+3/p-3
InChIKeyDATBHQCWKJXUJU-UHFFFAOYSA-K
MW559.37 g/mol
LogP-5.38
Rot. Bonds7

About acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate

acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate (PubChem CID 172701648) has the molecular formula C18H39FeN4O12 and a molecular weight of 559.37 g/mol. Its IUPAC name is acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate.

Molecular Properties

Compound Nameacetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
PubChem CID172701648
Molecular FormulaC18H39FeN4O12
Molecular Weight559.37 g/mol
Exact Mass559.19
IUPAC Nameacetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCNCCNCCN.[Fe+3]
InChIInChI=1S/C6H18N4.6C2H4O2.Fe/c7-1-3-9-5-6-10-4-2-8;6*1-2(3)4;/h9-10H,1-8H2;6*1H3,(H,3,4);/q;;;;;;;+3/p-3
InChIKeyDATBHQCWKJXUJU-UHFFFAOYSA-K
XLogP-5.38
TPSA308.39 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.37
LogP ≤ 5-5.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
CID 158309087
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
azanium;N'-(2-aminoethyl)ethane-1,2-diamine;iron(4+);pentaacetate
CID 157360906
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
acetic acid;N-[2-(2-aminoethylamino)ethyl]hydroxylamine
CID 158884370
acetic acid;N'-[2-[2-(ethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 22253788
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
trisodium;2-(2-aminoethylamino)ethanol;triacetate;hydrate
CID 172795947

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate?
The IUPAC name of acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate (CID 172701648) is acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate.
What is the SMILES notation for acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate?
The canonical SMILES for acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCNCCNCCN.[Fe+3].
What is the InChIKey of acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate?
The InChIKey is DATBHQCWKJXUJU-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H18N4.6C2H4O2.Fe/c7-1-3-9-5-6-10-4-2-8;6*1-2(3)4;/h9-10H,1-8H2;6*1H3,(H,3,4);/q;;;;;;;+3/p-3.
What are the key properties of acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate?
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate has a molecular weight of 559.37 g/mol, XLogP of -5.38, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate is sourced from PubChem (CID 172701648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).