dimethyl(octyl)azanium;hydrogen sulfate

C10H25NO4S — CID 171115243

IUPACdimethyl(octyl)azanium;hydrogen sulfate
SMILESCCCCCCCC[NH+](C)C.O=S(=O)([O-])O
InChIInChI=1S/C10H23N.H2O4S/c1-4-5-6-7-8-9-10-11(2)3;1-5(2,3)4/h4-10H2,1-3H3;(H2,1,2,3,4)
InChIKeySGPGQVCWXHFQRA-UHFFFAOYSA-N
MW255.38 g/mol
LogP0.50
Rot. Bonds7

About dimethyl(octyl)azanium;hydrogen sulfate

dimethyl(octyl)azanium;hydrogen sulfate (PubChem CID 171115243) has the molecular formula C10H25NO4S and a molecular weight of 255.38 g/mol. Its IUPAC name is dimethyl(octyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Namedimethyl(octyl)azanium;hydrogen sulfate
PubChem CID171115243
Molecular FormulaC10H25NO4S
Molecular Weight255.38 g/mol
Exact Mass255.15
IUPAC Namedimethyl(octyl)azanium;hydrogen sulfate
SMILESCCCCCCCC[NH+](C)C.O=S(=O)([O-])O
InChIInChI=1S/C10H23N.H2O4S/c1-4-5-6-7-8-9-10-11(2)3;1-5(2,3)4/h4-10H2,1-3H3;(H2,1,2,3,4)
InChIKeySGPGQVCWXHFQRA-UHFFFAOYSA-N
XLogP0.50
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 dimethyl(octyl)azanium;hydrogen sulfate?
The IUPAC name of dimethyl(octyl)azanium;hydrogen sulfate (CID 171115243) is dimethyl(octyl)azanium;hydrogen sulfate.
What is the SMILES notation for dimethyl(octyl)azanium;hydrogen sulfate?
The canonical SMILES for dimethyl(octyl)azanium;hydrogen sulfate is CCCCCCCC[NH+](C)C.O=S(=O)([O-])O.
What is the InChIKey of dimethyl(octyl)azanium;hydrogen sulfate?
The InChIKey is SGPGQVCWXHFQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.H2O4S/c1-4-5-6-7-8-9-10-11(2)3;1-5(2,3)4/h4-10H2,1-3H3;(H2,1,2,3,4).
What are the key properties of dimethyl(octyl)azanium;hydrogen sulfate?
dimethyl(octyl)azanium;hydrogen sulfate has a molecular weight of 255.38 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(octyl)azanium;hydrogen sulfate is sourced from PubChem (CID 171115243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).