tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate

C6H8Al4O19Si3 — CID 173286392

IUPACtetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.[Al+3].[Al+3].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-]
InChIInChI=1S/C6H8O7.4Al.3O4Si/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;3*1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;/q;4*+3;3*-4
InChIKeyBPMSKRCPHBBZGW-UHFFFAOYSA-N
MW576.30 g/mol
LogP-18.18
Rot. Bonds5

About tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate

tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate (PubChem CID 173286392) has the molecular formula C6H8Al4O19Si3 and a molecular weight of 576.30 g/mol. Its IUPAC name is tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate.

Molecular Properties

Compound Nametetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate
PubChem CID173286392
Molecular FormulaC6H8Al4O19Si3
Molecular Weight576.30 g/mol
Exact Mass575.82
IUPAC Nametetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.[Al+3].[Al+3].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-]
InChIInChI=1S/C6H8O7.4Al.3O4Si/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;3*1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;/q;4*+3;3*-4
InChIKeyBPMSKRCPHBBZGW-UHFFFAOYSA-N
XLogP-18.18
TPSA408.85 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.30
LogP ≤ 5-18.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

acetylene;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159654309
dialuminum;2-hydroxypropane-1,2,3-tricarboxylic acid;tris(oxygen(2-))
CID 161103726
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
CID 24997986
CID 24997986
CID 173004565
CID 173004565
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
2-hydroxypropane-1,2,3-tricarboxylic acid;rhodium(2+)
CID 10469750

Frequently Asked Questions

What is the IUPAC name of tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate?
The IUPAC name of tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate (CID 173286392) is tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate.
What is the SMILES notation for tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate?
The canonical SMILES for tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate is O=C(O)CC(O)(CC(=O)O)C(=O)O.[Al+3].[Al+3].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].
What is the InChIKey of tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate?
The InChIKey is BPMSKRCPHBBZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.4Al.3O4Si/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;3*1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;/q;4*+3;3*-4.
What are the key properties of tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate?
tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate has a molecular weight of 576.30 g/mol, XLogP of -18.18, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetraaluminum;2-hydroxypropane-1,2,3-tricarboxylic acid;trisilicate is sourced from PubChem (CID 173286392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).