dibutylazanium sulfate

C8H20NO4S- — CID 139597659

IUPACdibutylazanium sulfate
SMILESCCCC[NH2+]CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C8H19N.H2O4S/c1-3-5-7-9-8-6-4-2;1-5(2,3)4/h9H,3-8H2,1-2H3;(H2,1,2,3,4)/p-1
InChIKeyWKCUMEYLYRIBCI-UHFFFAOYSA-M
MW226.32 g/mol
LogP-0.19
Rot. Bonds6

About dibutylazanium sulfate

dibutylazanium sulfate (PubChem CID 139597659) has the molecular formula C8H20NO4S- and a molecular weight of 226.32 g/mol. Its IUPAC name is dibutylazanium sulfate.

Molecular Properties

Compound Namedibutylazanium sulfate
PubChem CID139597659
Molecular FormulaC8H20NO4S-
Molecular Weight226.32 g/mol
Exact Mass226.11
IUPAC Namedibutylazanium sulfate
SMILESCCCC[NH2+]CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C8H19N.H2O4S/c1-3-5-7-9-8-6-4-2;1-5(2,3)4/h9H,3-8H2,1-2H3;(H2,1,2,3,4)/p-1
InChIKeyWKCUMEYLYRIBCI-UHFFFAOYSA-M
XLogP-0.19
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
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 dibutylazanium sulfate?
The IUPAC name of dibutylazanium sulfate (CID 139597659) is dibutylazanium sulfate.
What is the SMILES notation for dibutylazanium sulfate?
The canonical SMILES for dibutylazanium sulfate is CCCC[NH2+]CCCC.O=S(=O)([O-])[O-].
What is the InChIKey of dibutylazanium sulfate?
The InChIKey is WKCUMEYLYRIBCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19N.H2O4S/c1-3-5-7-9-8-6-4-2;1-5(2,3)4/h9H,3-8H2,1-2H3;(H2,1,2,3,4)/p-1.
What are the key properties of dibutylazanium sulfate?
dibutylazanium sulfate has a molecular weight of 226.32 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylazanium sulfate is sourced from PubChem (CID 139597659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).