2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate

C14H28N2O4+2 — CID 3053868

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate
SMILESC[N+]1(CCOC(=O)C[N+]2(C)CCOCC2)CCOCC1
InChIInChI=1S/C14H28N2O4/c1-15(3-8-18-9-4-15)7-12-20-14(17)13-16(2)5-10-19-11-6-16/h3-13H2,1-2H3/q+2
InChIKeyCVELGGSJSWBITK-UHFFFAOYSA-N
MW288.39 g/mol
LogP-0.52
Rot. Bonds5

About 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate

2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate (PubChem CID 3053868) has the molecular formula C14H28N2O4+2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate
PubChem CID3053868
Molecular FormulaC14H28N2O4+2
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate
SMILESC[N+]1(CCOC(=O)C[N+]2(C)CCOCC2)CCOCC1
InChIInChI=1S/C14H28N2O4/c1-15(3-8-18-9-4-15)7-12-20-14(17)13-16(2)5-10-19-11-6-16/h3-13H2,1-2H3/q+2
InChIKeyCVELGGSJSWBITK-UHFFFAOYSA-N
XLogP-0.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate (CID 3053868) is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate is C[N+]1(CCOC(=O)C[N+]2(C)CCOCC2)CCOCC1.
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The InChIKey is CVELGGSJSWBITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-15(3-8-18-9-4-15)7-12-20-14(17)13-16(2)5-10-19-11-6-16/h3-13H2,1-2H3/q+2.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate?
2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate has a molecular weight of 288.39 g/mol, XLogP of -0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate is sourced from PubChem (CID 3053868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).