sodium;tributylazanium;sulfate

C12H28NNaO4S — CID 139258248

IUPACsodium;tributylazanium;sulfate
SMILESCCCC[NH+](CCCC)CCCC.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C12H27N.Na.H2O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;;1-5(2,3)4/h4-12H2,1-3H3;;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyIEOCVVABJOGPQI-UHFFFAOYSA-M
MW305.42 g/mol
LogP-2.06
Rot. Bonds9

About sodium;tributylazanium;sulfate

sodium;tributylazanium;sulfate (PubChem CID 139258248) has the molecular formula C12H28NNaO4S and a molecular weight of 305.42 g/mol. Its IUPAC name is sodium;tributylazanium;sulfate.

Molecular Properties

Compound Namesodium;tributylazanium;sulfate
PubChem CID139258248
Molecular FormulaC12H28NNaO4S
Molecular Weight305.42 g/mol
Exact Mass305.16
IUPAC Namesodium;tributylazanium;sulfate
SMILESCCCC[NH+](CCCC)CCCC.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C12H27N.Na.H2O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;;1-5(2,3)4/h4-12H2,1-3H3;;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyIEOCVVABJOGPQI-UHFFFAOYSA-M
XLogP-2.06
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;tributylazanium;sulfate?
The IUPAC name of sodium;tributylazanium;sulfate (CID 139258248) is sodium;tributylazanium;sulfate.
What is the SMILES notation for sodium;tributylazanium;sulfate?
The canonical SMILES for sodium;tributylazanium;sulfate is CCCC[NH+](CCCC)CCCC.O=S(=O)([O-])[O-].[Na+].
What is the InChIKey of sodium;tributylazanium;sulfate?
The InChIKey is IEOCVVABJOGPQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27N.Na.H2O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;;1-5(2,3)4/h4-12H2,1-3H3;;(H2,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;tributylazanium;sulfate?
sodium;tributylazanium;sulfate has a molecular weight of 305.42 g/mol, XLogP of -2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tributylazanium;sulfate is sourced from PubChem (CID 139258248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).