diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate

C6H22N2O7S2 — CID 155673965

IUPACdiazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate
SMILESCC(C)(C)CCS(=O)(=O)[O-].O=S(=O)([O-])O.[NH4+].[NH4+]
InChIInChI=1S/C6H14O3S.2H3N.H2O4S/c1-6(2,3)4-5-10(7,8)9;;;1-5(2,3)4/h4-5H2,1-3H3,(H,7,8,9);2*1H3;(H2,1,2,3,4)
InChIKeyZTCKAPODGAQNBP-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.72
Rot. Bonds2

About diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate

diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate (PubChem CID 155673965) has the molecular formula C6H22N2O7S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate.

Molecular Properties

Compound Namediazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate
PubChem CID155673965
Molecular FormulaC6H22N2O7S2
Molecular Weight298.38 g/mol
Exact Mass298.09
IUPAC Namediazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate
SMILESCC(C)(C)CCS(=O)(=O)[O-].O=S(=O)([O-])O.[NH4+].[NH4+]
InChIInChI=1S/C6H14O3S.2H3N.H2O4S/c1-6(2,3)4-5-10(7,8)9;;;1-5(2,3)4/h4-5H2,1-3H3,(H,7,8,9);2*1H3;(H2,1,2,3,4)
InChIKeyZTCKAPODGAQNBP-UHFFFAOYSA-N
XLogP0.72
TPSA207.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate?
The IUPAC name of diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate (CID 155673965) is diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate.
What is the SMILES notation for diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate?
The canonical SMILES for diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate is CC(C)(C)CCS(=O)(=O)[O-].O=S(=O)([O-])O.[NH4+].[NH4+].
What is the InChIKey of diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate?
The InChIKey is ZTCKAPODGAQNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S.2H3N.H2O4S/c1-6(2,3)4-5-10(7,8)9;;;1-5(2,3)4/h4-5H2,1-3H3,(H,7,8,9);2*1H3;(H2,1,2,3,4).
What are the key properties of diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate?
diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate has a molecular weight of 298.38 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate is sourced from PubChem (CID 155673965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).