dialuminum;1-tetradecoxytetradecane;trisulfate

C28H58Al2O13S3 — CID 173452231

IUPACdialuminum;1-tetradecoxytetradecane;trisulfate
SMILESCCCCCCCCCCCCCCOCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/C28H58O.2Al.3H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;3*1-5(2,3)4/h3-28H2,1-2H3;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6
InChIKeyRIFOPVNRUOXTEL-UHFFFAOYSA-H
MW752.92 g/mol
LogP5.63
Rot. Bonds26

About dialuminum;1-tetradecoxytetradecane;trisulfate

dialuminum;1-tetradecoxytetradecane;trisulfate (PubChem CID 173452231) has the molecular formula C28H58Al2O13S3 and a molecular weight of 752.92 g/mol. Its IUPAC name is dialuminum;1-tetradecoxytetradecane;trisulfate.

Molecular Properties

Compound Namedialuminum;1-tetradecoxytetradecane;trisulfate
PubChem CID173452231
Molecular FormulaC28H58Al2O13S3
Molecular Weight752.92 g/mol
Exact Mass752.27
IUPAC Namedialuminum;1-tetradecoxytetradecane;trisulfate
SMILESCCCCCCCCCCCCCCOCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/C28H58O.2Al.3H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;3*1-5(2,3)4/h3-28H2,1-2H3;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6
InChIKeyRIFOPVNRUOXTEL-UHFFFAOYSA-H
XLogP5.63
TPSA250.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

diazanium;1-hexadecoxyhexadecane;sulfate
CID 158502564
zinc;1-dodecoxydodecane;sulfate
CID 23023257
disodium;1-tridecoxytridecane;sulfate
CID 57376278
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
disodium;1-dodecoxydodecane;sulfuric acid;sulfate
CID 173313196
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
potassium 4-octoxybutyl sulfate
CID 23689427
2-octoxyethyl sulfate
CID 59378503
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
sodium 4-decoxybutyl sulfate
CID 23689434
potassium 4-decoxybutyl sulfate
CID 23689433
2-tridecoxyethyl sulfate
CID 123176891

Frequently Asked Questions

What is the IUPAC name of dialuminum;1-tetradecoxytetradecane;trisulfate?
The IUPAC name of dialuminum;1-tetradecoxytetradecane;trisulfate (CID 173452231) is dialuminum;1-tetradecoxytetradecane;trisulfate.
What is the SMILES notation for dialuminum;1-tetradecoxytetradecane;trisulfate?
The canonical SMILES for dialuminum;1-tetradecoxytetradecane;trisulfate is CCCCCCCCCCCCCCOCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;1-tetradecoxytetradecane;trisulfate?
The InChIKey is RIFOPVNRUOXTEL-UHFFFAOYSA-H. The full InChI is InChI=1S/C28H58O.2Al.3H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;3*1-5(2,3)4/h3-28H2,1-2H3;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6.
What are the key properties of dialuminum;1-tetradecoxytetradecane;trisulfate?
dialuminum;1-tetradecoxytetradecane;trisulfate has a molecular weight of 752.92 g/mol, XLogP of 5.63, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;1-tetradecoxytetradecane;trisulfate is sourced from PubChem (CID 173452231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).