6-azaniumylhexylazanium sulfate

C6H18N2O4S — CID 57376326

IUPAC6-azaniumylhexylazanium sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]CCCCCC[NH3+]
InChIInChI=1S/C6H16N2.H2O4S/c7-5-3-1-2-4-6-8;1-5(2,3)4/h1-8H2;(H2,1,2,3,4)
InChIKeyLSKCMKSTINBAMW-UHFFFAOYSA-N
MW214.29 g/mol
LogP-2.31
Rot. Bonds5

About 6-azaniumylhexylazanium sulfate

6-azaniumylhexylazanium sulfate (PubChem CID 57376326) has the molecular formula C6H18N2O4S and a molecular weight of 214.29 g/mol. Its IUPAC name is 6-azaniumylhexylazanium sulfate.

Molecular Properties

Compound Name6-azaniumylhexylazanium sulfate
PubChem CID57376326
Molecular FormulaC6H18N2O4S
Molecular Weight214.29 g/mol
Exact Mass214.10
IUPAC Name6-azaniumylhexylazanium sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]CCCCCC[NH3+]
InChIInChI=1S/C6H16N2.H2O4S/c7-5-3-1-2-4-6-8;1-5(2,3)4/h1-8H2;(H2,1,2,3,4)
InChIKeyLSKCMKSTINBAMW-UHFFFAOYSA-N
XLogP-2.31
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
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 6-azaniumylhexylazanium sulfate?
The IUPAC name of 6-azaniumylhexylazanium sulfate (CID 57376326) is 6-azaniumylhexylazanium sulfate.
What is the SMILES notation for 6-azaniumylhexylazanium sulfate?
The canonical SMILES for 6-azaniumylhexylazanium sulfate is O=S(=O)([O-])[O-].[NH3+]CCCCCC[NH3+].
What is the InChIKey of 6-azaniumylhexylazanium sulfate?
The InChIKey is LSKCMKSTINBAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.H2O4S/c7-5-3-1-2-4-6-8;1-5(2,3)4/h1-8H2;(H2,1,2,3,4).
What are the key properties of 6-azaniumylhexylazanium sulfate?
6-azaniumylhexylazanium sulfate has a molecular weight of 214.29 g/mol, XLogP of -2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaniumylhexylazanium sulfate is sourced from PubChem (CID 57376326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).