2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate

C11H24FeNO11 — CID 46174080

IUPAC2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate
SMILESC[N+](C)(C)CCO.O.O.O.O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Fe+3]
InChIInChI=1S/C6H7O7.C5H14NO.Fe.3H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7;;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3;;3*1H2/q-1;+1;+3;;;/p-3
InChIKeyUQSASSBWRKBREL-UHFFFAOYSA-K
MW402.15 g/mol
LogP-8.68
Rot. Bonds7

About 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate

2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate (PubChem CID 46174080) has the molecular formula C11H24FeNO11 and a molecular weight of 402.15 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate
PubChem CID46174080
Molecular FormulaC11H24FeNO11
Molecular Weight402.15 g/mol
Exact Mass402.07
IUPAC Name2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate
SMILESC[N+](C)(C)CCO.O.O.O.O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Fe+3]
InChIInChI=1S/C6H7O7.C5H14NO.Fe.3H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7;;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3;;3*1H2/q-1;+1;+3;;;/p-3
InChIKeyUQSASSBWRKBREL-UHFFFAOYSA-K
XLogP-8.68
TPSA258.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 5-8.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
CID 11024
2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium
CID 21472941
tetrasodium;2-oxidopropane-1,2,3-tricarboxylate
CID 173195070
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 170843000
carbonic acid;hydrogen carbonate;2-hydroxyethyl(trimethyl)azanium
CID 173335741
2-hydroxyethyl(trimethyl)azanium;carbamate;dihydrochloride
CID 23615624
2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
CID 178080828
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate
CID 87096007
2-hydroxyethyl(trimethyl)azanium;2-hydroxypropanoate
CID 10313496

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate (CID 46174080) is 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate is C[N+](C)(C)CCO.O.O.O.O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Fe+3].
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate?
The InChIKey is UQSASSBWRKBREL-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H7O7.C5H14NO.Fe.3H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7;;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3;;3*1H2/q-1;+1;+3;;;/p-3.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate?
2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate has a molecular weight of 402.15 g/mol, XLogP of -8.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate is sourced from PubChem (CID 46174080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).