tris(2-aminobutanedioate);bis(iron(3+))

C12H15Fe2N3O12 — CID 74401448

IUPACtris(2-aminobutanedioate);bis(iron(3+))
SMILESNC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/3C4H7NO4.2Fe/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;/q;;;2*+3/p-6
InChIKeyGXWHZOCWEFUMOO-UHFFFAOYSA-H
MW504.95 g/mol
LogP-11.39
Rot. Bonds9

About tris(2-aminobutanedioate);bis(iron(3+))

tris(2-aminobutanedioate);bis(iron(3+)) (PubChem CID 74401448) has the molecular formula C12H15Fe2N3O12 and a molecular weight of 504.95 g/mol. Its IUPAC name is tris(2-aminobutanedioate);bis(iron(3+)).

Molecular Properties

Compound Nametris(2-aminobutanedioate);bis(iron(3+))
PubChem CID74401448
Molecular FormulaC12H15Fe2N3O12
Molecular Weight504.95 g/mol
Exact Mass504.94
IUPAC Nametris(2-aminobutanedioate);bis(iron(3+))
SMILESNC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/3C4H7NO4.2Fe/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;/q;;;2*+3/p-6
InChIKeyGXWHZOCWEFUMOO-UHFFFAOYSA-H
XLogP-11.39
TPSA318.84 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 5-11.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-aminobutanedioate
CID 4519554
CID 21127296
CID 21127296
(2S)-2-aminobutanedioate;silver
CID 87272123
disodium;2-aminobutanedioate
CID 172873588
dicesium;(2S)-2-aminobutanedioate
CID 11639845
tris(2-aminobutanedioate);bis(vanadium)
CID 173191601
calcium;(2S)-2-aminobutanedioate;trihydrate
CID 139890017
magnesium;bis(2-aminobutanedioate);hydron
CID 78170001
magnesium;dipotassium;bis((2S)-2-aminobutanedioate)
CID 12049086
(2S)-2-aminobutanedioate;manganese(2+);hydrochloride
CID 88636151
calcium;magnesium;(2R)-2-aminobutanedioate;(2S)-2-aminobutanedioate
CID 140602404
calcium;2-aminobutanedioate;hydrochloride
CID 19880069

Frequently Asked Questions

What is the IUPAC name of tris(2-aminobutanedioate);bis(iron(3+))?
The IUPAC name of tris(2-aminobutanedioate);bis(iron(3+)) (CID 74401448) is tris(2-aminobutanedioate);bis(iron(3+)).
What is the SMILES notation for tris(2-aminobutanedioate);bis(iron(3+))?
The canonical SMILES for tris(2-aminobutanedioate);bis(iron(3+)) is NC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3].
What is the InChIKey of tris(2-aminobutanedioate);bis(iron(3+))?
The InChIKey is GXWHZOCWEFUMOO-UHFFFAOYSA-H. The full InChI is InChI=1S/3C4H7NO4.2Fe/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;/q;;;2*+3/p-6.
What are the key properties of tris(2-aminobutanedioate);bis(iron(3+))?
tris(2-aminobutanedioate);bis(iron(3+)) has a molecular weight of 504.95 g/mol, XLogP of -11.39, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-aminobutanedioate);bis(iron(3+)) is sourced from PubChem (CID 74401448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).