dibutylazanium;hydron;sulfate

C8H21NO4S — CID 57494691

IUPACdibutylazanium;hydron;sulfate
SMILESCCCC[NH2+]CCCC.O=S(=O)([O-])[O-].[H+]
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)
InChIKeyWKCUMEYLYRIBCI-UHFFFAOYSA-N
MW227.33 g/mol
LogP-0.08
Rot. Bonds6

About dibutylazanium;hydron;sulfate

dibutylazanium;hydron;sulfate (PubChem CID 57494691) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is dibutylazanium;hydron;sulfate.

Molecular Properties

Compound Namedibutylazanium;hydron;sulfate
PubChem CID57494691
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC Namedibutylazanium;hydron;sulfate
SMILESCCCC[NH2+]CCCC.O=S(=O)([O-])[O-].[H+]
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)
InChIKeyWKCUMEYLYRIBCI-UHFFFAOYSA-N
XLogP-0.08
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 5-0.08
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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Related Compounds

Diathylammoniumsulfat
CID 23213341
Perchloric acid--N,N-dibutylbutan-1-amine (1/1)
CID 11808256
Tributylammonium sulphate
CID 19035234
Tributylammoniumhydrogensulfat
CID 129651645
Sodium tributylammonium sulfate
CID 139258248
N,N-dimethylbutylammonium hydrogen sulfate
CID 145707122
Tripropylammonium hydrogen sulfate
CID 166451169
N-butylbutan-1-amine;sulfuric acid
CID 12998340
Dibutylammonium hydrogen sulphate
CID 16206025
Sulfuric acid--N-pentylpentan-1-amine (1/1)
CID 71366163
1-(Diethylsulfamoylamino)butane
CID 86256197
Di-n-butyl ammonium chlorosulfonate
CID 129832691

Frequently Asked Questions

What is the IUPAC name of dibutylazanium;hydron;sulfate?
The IUPAC name of dibutylazanium;hydron;sulfate (CID 57494691) is dibutylazanium;hydron;sulfate.
What is the SMILES notation for dibutylazanium;hydron;sulfate?
The canonical SMILES for dibutylazanium;hydron;sulfate is CCCC[NH2+]CCCC.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of dibutylazanium;hydron;sulfate?
The InChIKey is WKCUMEYLYRIBCI-UHFFFAOYSA-N. 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).
What are the key properties of dibutylazanium;hydron;sulfate?
dibutylazanium;hydron;sulfate has a molecular weight of 227.33 g/mol, XLogP of -0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylazanium;hydron;sulfate is sourced from PubChem (CID 57494691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).