4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium

C12H26NO3+ — CID 68589323

IUPAC4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium
SMILESCCOC(C[N+]1(CC)CCOCC1)OCC
InChIInChI=1S/C12H26NO3/c1-4-13(7-9-14-10-8-13)11-12(15-5-2)16-6-3/h12H,4-11H2,1-3H3/q+1
InChIKeyLMNWWEZWQUPIOM-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.25
Rot. Bonds7

About 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium

4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium (PubChem CID 68589323) has the molecular formula C12H26NO3+ and a molecular weight of 232.34 g/mol. Its IUPAC name is 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium.

Molecular Properties

Compound Name4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium
PubChem CID68589323
Molecular FormulaC12H26NO3+
Molecular Weight232.34 g/mol
Exact Mass232.19
IUPAC Name4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium
SMILESCCOC(C[N+]1(CC)CCOCC1)OCC
InChIInChI=1S/C12H26NO3/c1-4-13(7-9-14-10-8-13)11-12(15-5-2)16-6-3/h12H,4-11H2,1-3H3/q+1
InChIKeyLMNWWEZWQUPIOM-UHFFFAOYSA-N
XLogP1.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium?
The IUPAC name of 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium (CID 68589323) is 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium.
What is the SMILES notation for 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium?
The canonical SMILES for 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium is CCOC(C[N+]1(CC)CCOCC1)OCC.
What is the InChIKey of 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium?
The InChIKey is LMNWWEZWQUPIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO3/c1-4-13(7-9-14-10-8-13)11-12(15-5-2)16-6-3/h12H,4-11H2,1-3H3/q+1.
What are the key properties of 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium?
4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium has a molecular weight of 232.34 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethyl)-4-ethylmorpholin-4-ium is sourced from PubChem (CID 68589323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).