tert-butylazanium;hydrogen sulfate

C4H13NO4S — CID 24996679

IUPACtert-butylazanium;hydrogen sulfate
SMILESCC(C)(C)[NH3+].O=S(=O)([O-])O
InChIInChI=1S/C4H11N.H2O4S/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;(H2,1,2,3,4)
InChIKeyBGMXQLNMDVZYRF-UHFFFAOYSA-N
MW171.22 g/mol
LogP-0.97
Rot. Bonds

About tert-butylazanium;hydrogen sulfate

tert-butylazanium;hydrogen sulfate (PubChem CID 24996679) has the molecular formula C4H13NO4S and a molecular weight of 171.22 g/mol. Its IUPAC name is tert-butylazanium;hydrogen sulfate.

Molecular Properties

Compound Nametert-butylazanium;hydrogen sulfate
PubChem CID24996679
Molecular FormulaC4H13NO4S
Molecular Weight171.22 g/mol
Exact Mass171.06
IUPAC Nametert-butylazanium;hydrogen sulfate
SMILESCC(C)(C)[NH3+].O=S(=O)([O-])O
InChIInChI=1S/C4H11N.H2O4S/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;(H2,1,2,3,4)
InChIKeyBGMXQLNMDVZYRF-UHFFFAOYSA-N
XLogP-0.97
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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hydrogen sulfate;hydron;silver
CID 173307708
sodium;azane;hydrogen sulfate;hydrochloride
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CID 158787681
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Frequently Asked Questions

What is the IUPAC name of tert-butylazanium;hydrogen sulfate?
The IUPAC name of tert-butylazanium;hydrogen sulfate (CID 24996679) is tert-butylazanium;hydrogen sulfate.
What is the SMILES notation for tert-butylazanium;hydrogen sulfate?
The canonical SMILES for tert-butylazanium;hydrogen sulfate is CC(C)(C)[NH3+].O=S(=O)([O-])O.
What is the InChIKey of tert-butylazanium;hydrogen sulfate?
The InChIKey is BGMXQLNMDVZYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.H2O4S/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;(H2,1,2,3,4).
What are the key properties of tert-butylazanium;hydrogen sulfate?
tert-butylazanium;hydrogen sulfate has a molecular weight of 171.22 g/mol, XLogP of -0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanium;hydrogen sulfate is sourced from PubChem (CID 24996679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).