bis(dibutylazanium);sulfate

C16H40N2O4S — CID 155769378

IUPACbis(dibutylazanium);sulfate
SMILESCCCC[NH2+]CCCC.CCCC[NH2+]CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H19N.H2O4S/c2*1-3-5-7-9-8-6-4-2;1-5(2,3)4/h2*9H,3-8H2,1-2H3;(H2,1,2,3,4)
InChIKeyYBMHRMXXFYYKMF-UHFFFAOYSA-N
MW356.57 g/mol
LogP0.96
Rot. Bonds12

About bis(dibutylazanium);sulfate

bis(dibutylazanium);sulfate (PubChem CID 155769378) has the molecular formula C16H40N2O4S and a molecular weight of 356.57 g/mol. Its IUPAC name is bis(dibutylazanium);sulfate.

Molecular Properties

Compound Namebis(dibutylazanium);sulfate
PubChem CID155769378
Molecular FormulaC16H40N2O4S
Molecular Weight356.57 g/mol
Exact Mass356.27
IUPAC Namebis(dibutylazanium);sulfate
SMILESCCCC[NH2+]CCCC.CCCC[NH2+]CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H19N.H2O4S/c2*1-3-5-7-9-8-6-4-2;1-5(2,3)4/h2*9H,3-8H2,1-2H3;(H2,1,2,3,4)
InChIKeyYBMHRMXXFYYKMF-UHFFFAOYSA-N
XLogP0.96
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of bis(dibutylazanium);sulfate?
The IUPAC name of bis(dibutylazanium);sulfate (CID 155769378) is bis(dibutylazanium);sulfate.
What is the SMILES notation for bis(dibutylazanium);sulfate?
The canonical SMILES for bis(dibutylazanium);sulfate is CCCC[NH2+]CCCC.CCCC[NH2+]CCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(dibutylazanium);sulfate?
The InChIKey is YBMHRMXXFYYKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H19N.H2O4S/c2*1-3-5-7-9-8-6-4-2;1-5(2,3)4/h2*9H,3-8H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(dibutylazanium);sulfate?
bis(dibutylazanium);sulfate has a molecular weight of 356.57 g/mol, XLogP of 0.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutylazanium);sulfate is sourced from PubChem (CID 155769378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).