bis(tributylazanium);sulfate

C24H56N2O4S — CID 19035234

IUPACbis(tributylazanium);sulfate
SMILESCCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H27N.H2O4S/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h2*4-12H2,1-3H3;(H2,1,2,3,4)
InChIKeyWLRJJCBQEQTZMV-UHFFFAOYSA-N
MW468.79 g/mol
LogP3.21
Rot. Bonds18

About bis(tributylazanium);sulfate

bis(tributylazanium);sulfate (PubChem CID 19035234) has the molecular formula C24H56N2O4S and a molecular weight of 468.79 g/mol. Its IUPAC name is bis(tributylazanium);sulfate.

Molecular Properties

Compound Namebis(tributylazanium);sulfate
PubChem CID19035234
Molecular FormulaC24H56N2O4S
Molecular Weight468.79 g/mol
Exact Mass468.40
IUPAC Namebis(tributylazanium);sulfate
SMILESCCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H27N.H2O4S/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h2*4-12H2,1-3H3;(H2,1,2,3,4)
InChIKeyWLRJJCBQEQTZMV-UHFFFAOYSA-N
XLogP3.21
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 53.21
H-Bond Donors ≤ 52
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 bis(tributylazanium);sulfate?
The IUPAC name of bis(tributylazanium);sulfate (CID 19035234) is bis(tributylazanium);sulfate.
What is the SMILES notation for bis(tributylazanium);sulfate?
The canonical SMILES for bis(tributylazanium);sulfate is CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(tributylazanium);sulfate?
The InChIKey is WLRJJCBQEQTZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.H2O4S/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h2*4-12H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(tributylazanium);sulfate?
bis(tributylazanium);sulfate has a molecular weight of 468.79 g/mol, XLogP of 3.21, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tributylazanium);sulfate is sourced from PubChem (CID 19035234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).