butylazanium;sulfate

C8H24N2O4S — CID 86618199

IUPACbutylazanium;sulfate
SMILESCCCC[NH3+].CCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C4H11N.H2O4S/c2*1-2-3-4-5;1-5(2,3)4/h2*2-5H2,1H3;(H2,1,2,3,4)
InChIKeyKCFKHWSNVPJBEP-UHFFFAOYSA-N
MW244.36 g/mol
LogP-1.28
Rot. Bonds4

About butylazanium;sulfate

butylazanium;sulfate (PubChem CID 86618199) has the molecular formula C8H24N2O4S and a molecular weight of 244.36 g/mol. Its IUPAC name is butylazanium;sulfate.

Molecular Properties

Compound Namebutylazanium;sulfate
PubChem CID86618199
Molecular FormulaC8H24N2O4S
Molecular Weight244.36 g/mol
Exact Mass244.15
IUPAC Namebutylazanium;sulfate
SMILESCCCC[NH3+].CCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C4H11N.H2O4S/c2*1-2-3-4-5;1-5(2,3)4/h2*2-5H2,1H3;(H2,1,2,3,4)
InChIKeyKCFKHWSNVPJBEP-UHFFFAOYSA-N
XLogP-1.28
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 5-1.28
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 butylazanium;sulfate?
The IUPAC name of butylazanium;sulfate (CID 86618199) is butylazanium;sulfate.
What is the SMILES notation for butylazanium;sulfate?
The canonical SMILES for butylazanium;sulfate is CCCC[NH3+].CCCC[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of butylazanium;sulfate?
The InChIKey is KCFKHWSNVPJBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11N.H2O4S/c2*1-2-3-4-5;1-5(2,3)4/h2*2-5H2,1H3;(H2,1,2,3,4).
What are the key properties of butylazanium;sulfate?
butylazanium;sulfate has a molecular weight of 244.36 g/mol, XLogP of -1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;sulfate is sourced from PubChem (CID 86618199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).