N,N-dimethylbutylammonium hydrogen sulfate

C6H17NO4S — CID 145707122

IUPACbutyl(dimethyl)azanium;hydrogen sulfate
SMILESCCCC[NH+](C)C.OS(=O)(=O)[O-]
InChIInChI=1S/C6H15N.H2O4S/c1-4-5-6-7(2)3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)
InChIKeyGFTNJJKIIZGYRR-UHFFFAOYSA-N
MW199.27 g/mol
LogP—
Rot. Bonds3

About N,N-dimethylbutylammonium hydrogen sulfate

N,N-dimethylbutylammonium hydrogen sulfate (PubChem CID 145707122) has the molecular formula C6H17NO4S and a molecular weight of 199.27 g/mol. Its IUPAC name is butyl(dimethyl)azanium;hydrogen sulfate.

Molecular Properties

Compound NameN,N-dimethylbutylammonium hydrogen sulfate
PubChem CID145707122
Molecular FormulaC6H17NO4S
Molecular Weight199.27 g/mol
Exact Mass199.09
IUPAC Namebutyl(dimethyl)azanium;hydrogen sulfate
SMILESCCCC[NH+](C)C.OS(=O)(=O)[O-]
InChIInChI=1S/C6H15N.H2O4S/c1-4-5-6-7(2)3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)
InChIKeyGFTNJJKIIZGYRR-UHFFFAOYSA-N
XLogP—
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity109

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
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 N,N-dimethylbutylammonium hydrogen sulfate?
The IUPAC name of N,N-dimethylbutylammonium hydrogen sulfate (CID 145707122) is butyl(dimethyl)azanium;hydrogen sulfate.
What is the SMILES notation for N,N-dimethylbutylammonium hydrogen sulfate?
The canonical SMILES for N,N-dimethylbutylammonium hydrogen sulfate is CCCC[NH+](C)C.OS(=O)(=O)[O-].
What is the InChIKey of N,N-dimethylbutylammonium hydrogen sulfate?
The InChIKey is GFTNJJKIIZGYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.H2O4S/c1-4-5-6-7(2)3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4).
What are the key properties of N,N-dimethylbutylammonium hydrogen sulfate?
N,N-dimethylbutylammonium hydrogen sulfate has a molecular weight of 199.27 g/mol, XLogP of not available, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylbutylammonium hydrogen sulfate is sourced from PubChem (CID 145707122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).