azanium hexyl sulfate

C6H17NO4S — CID 6365713

IUPACazanium hexyl sulfate
SMILESCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C6H14O4S.H3N/c1-2-3-4-5-6-10-11(7,8)9;/h2-6H2,1H3,(H,7,8,9);1H3
InChIKeyGDWRXJCWAANTID-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.42
Rot. Bonds6

About azanium hexyl sulfate

azanium hexyl sulfate (PubChem CID 6365713) has the molecular formula C6H17NO4S and a molecular weight of 199.27 g/mol. Its IUPAC name is azanium hexyl sulfate.

Molecular Properties

Compound Nameazanium hexyl sulfate
PubChem CID6365713
Molecular FormulaC6H17NO4S
Molecular Weight199.27 g/mol
Exact Mass199.09
IUPAC Nameazanium hexyl sulfate
SMILESCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C6H14O4S.H3N/c1-2-3-4-5-6-10-11(7,8)9;/h2-6H2,1H3,(H,7,8,9);1H3
InChIKeyGDWRXJCWAANTID-UHFFFAOYSA-N
XLogP1.42
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.42
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 azanium hexyl sulfate?
The IUPAC name of azanium hexyl sulfate (CID 6365713) is azanium hexyl sulfate.
What is the SMILES notation for azanium hexyl sulfate?
The canonical SMILES for azanium hexyl sulfate is CCCCCCOS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium hexyl sulfate?
The InChIKey is GDWRXJCWAANTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S.H3N/c1-2-3-4-5-6-10-11(7,8)9;/h2-6H2,1H3,(H,7,8,9);1H3.
What are the key properties of azanium hexyl sulfate?
azanium hexyl sulfate has a molecular weight of 199.27 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium hexyl sulfate is sourced from PubChem (CID 6365713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).