2-ethylhexyl(dimethyl)azanium;methyl sulfate

C11H27NO4S — CID 18952569

IUPAC2-ethylhexyl(dimethyl)azanium;methyl sulfate
SMILESCCCCC(CC)C[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C10H23N.CH4O4S/c1-5-7-8-10(6-2)9-11(3)4;1-5-6(2,3)4/h10H,5-9H2,1-4H3;1H3,(H,2,3,4)
InChIKeyOFHVBZDWZHXWNO-UHFFFAOYSA-N
MW269.41 g/mol
LogP0.44
Rot. Bonds7

About 2-ethylhexyl(dimethyl)azanium;methyl sulfate

2-ethylhexyl(dimethyl)azanium;methyl sulfate (PubChem CID 18952569) has the molecular formula C11H27NO4S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-ethylhexyl(dimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Name2-ethylhexyl(dimethyl)azanium;methyl sulfate
PubChem CID18952569
Molecular FormulaC11H27NO4S
Molecular Weight269.41 g/mol
Exact Mass269.17
IUPAC Name2-ethylhexyl(dimethyl)azanium;methyl sulfate
SMILESCCCCC(CC)C[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C10H23N.CH4O4S/c1-5-7-8-10(6-2)9-11(3)4;1-5-6(2,3)4/h10H,5-9H2,1-4H3;1H3,(H,2,3,4)
InChIKeyOFHVBZDWZHXWNO-UHFFFAOYSA-N
XLogP0.44
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethylhexyl(dimethyl)azanium;methyl sulfate?
The IUPAC name of 2-ethylhexyl(dimethyl)azanium;methyl sulfate (CID 18952569) is 2-ethylhexyl(dimethyl)azanium;methyl sulfate.
What is the SMILES notation for 2-ethylhexyl(dimethyl)azanium;methyl sulfate?
The canonical SMILES for 2-ethylhexyl(dimethyl)azanium;methyl sulfate is CCCCC(CC)C[NH+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of 2-ethylhexyl(dimethyl)azanium;methyl sulfate?
The InChIKey is OFHVBZDWZHXWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.CH4O4S/c1-5-7-8-10(6-2)9-11(3)4;1-5-6(2,3)4/h10H,5-9H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of 2-ethylhexyl(dimethyl)azanium;methyl sulfate?
2-ethylhexyl(dimethyl)azanium;methyl sulfate has a molecular weight of 269.41 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl(dimethyl)azanium;methyl sulfate is sourced from PubChem (CID 18952569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).