tetraaluminum;tris(nonanoate);triphosphate

C27H51Al4O18P3 — CID 173332863

IUPACtetraaluminum;tris(nonanoate);triphosphate
SMILESCCCCCCCCC(=O)[O-].CCCCCCCCC(=O)[O-].CCCCCCCCC(=O)[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3]
InChIInChI=1S/3C9H18O2.4Al.3H3O4P/c3*1-2-3-4-5-6-7-8-9(10)11;;;;;3*1-5(2,3)4/h3*2-8H2,1H3,(H,10,11);;;;;3*(H3,1,2,3,4)/q;;;4*+3;;;/p-12
InChIKeyRQLZCDFIIBWPDI-UHFFFAOYSA-B
MW864.54 g/mol
LogP-5.54
Rot. Bonds21

About tetraaluminum;tris(nonanoate);triphosphate

tetraaluminum;tris(nonanoate);triphosphate (PubChem CID 173332863) has the molecular formula C27H51Al4O18P3 and a molecular weight of 864.54 g/mol. Its IUPAC name is tetraaluminum;tris(nonanoate);triphosphate.

Molecular Properties

Compound Nametetraaluminum;tris(nonanoate);triphosphate
PubChem CID173332863
Molecular FormulaC27H51Al4O18P3
Molecular Weight864.54 g/mol
Exact Mass864.15
IUPAC Nametetraaluminum;tris(nonanoate);triphosphate
SMILESCCCCCCCCC(=O)[O-].CCCCCCCCC(=O)[O-].CCCCCCCCC(=O)[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3]
InChIInChI=1S/3C9H18O2.4Al.3H3O4P/c3*1-2-3-4-5-6-7-8-9(10)11;;;;;3*1-5(2,3)4/h3*2-8H2,1H3,(H,10,11);;;;;3*(H3,1,2,3,4)/q;;;4*+3;;;/p-12
InChIKeyRQLZCDFIIBWPDI-UHFFFAOYSA-B
XLogP-5.54
TPSA379.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.54
LogP ≤ 5-5.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tetraaluminum;tris(nonanoate);triphosphate 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

tricalcium;magnesium;bis(octadecanoate);diphosphate
CID 173089489
aluminum tris(dodecanoate)
CID 18764696
aluminum octanoate
CID 23176142
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
aluminum;calcium;bis(octadecanoate)
CID 19387726
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum;azanium;zinc;octadecanoate;tetradecanoate
CID 19601869
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
bis(decanoate);iron(2+)
CID 22404555

Frequently Asked Questions

What is the IUPAC name of tetraaluminum;tris(nonanoate);triphosphate?
The IUPAC name of tetraaluminum;tris(nonanoate);triphosphate (CID 173332863) is tetraaluminum;tris(nonanoate);triphosphate.
What is the SMILES notation for tetraaluminum;tris(nonanoate);triphosphate?
The canonical SMILES for tetraaluminum;tris(nonanoate);triphosphate is CCCCCCCCC(=O)[O-].CCCCCCCCC(=O)[O-].CCCCCCCCC(=O)[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3].
What is the InChIKey of tetraaluminum;tris(nonanoate);triphosphate?
The InChIKey is RQLZCDFIIBWPDI-UHFFFAOYSA-B. The full InChI is InChI=1S/3C9H18O2.4Al.3H3O4P/c3*1-2-3-4-5-6-7-8-9(10)11;;;;;3*1-5(2,3)4/h3*2-8H2,1H3,(H,10,11);;;;;3*(H3,1,2,3,4)/q;;;4*+3;;;/p-12.
What are the key properties of tetraaluminum;tris(nonanoate);triphosphate?
tetraaluminum;tris(nonanoate);triphosphate has a molecular weight of 864.54 g/mol, XLogP of -5.54, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetraaluminum;tris(nonanoate);triphosphate is sourced from PubChem (CID 173332863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).