tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron

C33H63Fe2N3O24 — CID 170843000

About tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron

tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron (PubChem CID 170843000) has the molecular formula C33H63Fe2N3O24 and a molecular weight of 997.55 g/mol. Its IUPAC name is tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron.

Molecular Properties

• Compound Name: tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
• PubChem CID: 170843000
• Molecular Formula: C33H63Fe2N3O24
• Molecular Weight: 997.55 g/mol
• Exact Mass: 997.25
• IUPAC Name: tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
• SMILES: C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.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].[Fe]
• InChI: InChI=1S/3C6H8O7.3C5H14NO.2Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3;;/q;;;3*+1;;/p-3
• InChIKey: NYWMIMASXWUUPM-UHFFFAOYSA-K
• XLogP: -8.70
• TPSA: 465.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.55
LogP ≤ 5	-8.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron?

The IUPAC name of tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron (CID 170843000) is tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron.

What is the SMILES notation for tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron?

The canonical SMILES for tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron is C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.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].[Fe].

What is the InChIKey of tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron?

The InChIKey is NYWMIMASXWUUPM-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H8O7.3C5H14NO.2Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3;;/q;;;3*+1;;/p-3.

What are the key properties of tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron?

tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron has a molecular weight of 997.55 g/mol, XLogP of -8.70, 21 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron is sourced from PubChem (CID 170843000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).