3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate

C13H25NO7S — CID 171465469

IUPAC3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate
SMILESCC(C)C(=O)OCC[N+]1(CCCOS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C13H25NO7S/c1-12(2)13(15)20-11-7-14(5-9-19-10-6-14)4-3-8-21-22(16,17)18/h12H,3-11H2,1-2H3
InChIKeyHQYGXAGIAMURFK-UHFFFAOYSA-N
MW339.41 g/mol
LogP-0.10
Rot. Bonds9

About 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate

3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate (PubChem CID 171465469) has the molecular formula C13H25NO7S and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate.

Molecular Properties

Compound Name3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate
PubChem CID171465469
Molecular FormulaC13H25NO7S
Molecular Weight339.41 g/mol
Exact Mass339.14
IUPAC Name3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate
SMILESCC(C)C(=O)OCC[N+]1(CCCOS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C13H25NO7S/c1-12(2)13(15)20-11-7-14(5-9-19-10-6-14)4-3-8-21-22(16,17)18/h12H,3-11H2,1-2H3
InChIKeyHQYGXAGIAMURFK-UHFFFAOYSA-N
XLogP-0.10
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate
CID 163394716
2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
CID 171465455
2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate
CID 167097466
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid
CID 88699203
2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid
CID 171465534
sodium;butyl sulfate;oxacyclododecane
CID 23670051
2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate
CID 163394821
azanium;dodecyl sulfate;oxirane
CID 161253028
4-butyl-4-[2-(2-methoxyethoxy)ethyl]morpholin-4-ium
CID 154509594
2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate
CID 59400064
sodium 5-oxohexyl sulfate
CID 175694794

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate?
The IUPAC name of 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate (CID 171465469) is 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate.
What is the SMILES notation for 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate?
The canonical SMILES for 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate is CC(C)C(=O)OCC[N+]1(CCCOS(=O)(=O)[O-])CCOCC1.
What is the InChIKey of 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate?
The InChIKey is HQYGXAGIAMURFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO7S/c1-12(2)13(15)20-11-7-14(5-9-19-10-6-14)4-3-8-21-22(16,17)18/h12H,3-11H2,1-2H3.
What are the key properties of 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate?
3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate has a molecular weight of 339.41 g/mol, XLogP of -0.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate is sourced from PubChem (CID 171465469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).