tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate

C18H32Fe4O31 — CID 90478690

IUPACtetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/3C6H7O7.4Fe.10H2O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;;;;;/h3*1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;10*1H2/q3*-1;4*+3;;;;;;;;;;/p-9
InChIKeyUISKQNNAQKPSDO-UHFFFAOYSA-E
MW967.80 g/mol
LogP-25.91
Rot. Bonds15

About tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate

tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate (PubChem CID 90478690) has the molecular formula C18H32Fe4O31 and a molecular weight of 967.80 g/mol. Its IUPAC name is tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate.

Molecular Properties

Compound Nametetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate
PubChem CID90478690
Molecular FormulaC18H32Fe4O31
Molecular Weight967.80 g/mol
Exact Mass967.83
IUPAC Nametetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/3C6H7O7.4Fe.10H2O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;;;;;/h3*1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;10*1H2/q3*-1;4*+3;;;;;;;;;;/p-9
InChIKeyUISKQNNAQKPSDO-UHFFFAOYSA-E
XLogP-25.91
TPSA745.35 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.80
LogP ≤ 5-25.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate?
The IUPAC name of tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate (CID 90478690) is tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate.
What is the SMILES notation for tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate?
The canonical SMILES for tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate is O.O.O.O.O.O.O.O.O.O.O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].
What is the InChIKey of tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate?
The InChIKey is UISKQNNAQKPSDO-UHFFFAOYSA-E. The full InChI is InChI=1S/3C6H7O7.4Fe.10H2O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;;;;;/h3*1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;10*1H2/q3*-1;4*+3;;;;;;;;;;/p-9.
What are the key properties of tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate?
tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate has a molecular weight of 967.80 g/mol, XLogP of -25.91, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iron(3+));tris(2-oxidopropane-1,2,3-tricarboxylate);decahydrate is sourced from PubChem (CID 90478690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).