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

C13H28NO3+ — CID 68590202

IUPAC4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium
SMILESCCC[N+]1(CC(OCC)OCC)CCOCC1
InChIInChI=1S/C13H28NO3/c1-4-7-14(8-10-15-11-9-14)12-13(16-5-2)17-6-3/h13H,4-12H2,1-3H3/q+1
InChIKeyLKSWZDSCTULRCH-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.64
Rot. Bonds8

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

4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium (PubChem CID 68590202) has the molecular formula C13H28NO3+ and a molecular weight of 246.37 g/mol. Its IUPAC name is 4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium.

Molecular Properties

Compound Name4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium
PubChem CID68590202
Molecular FormulaC13H28NO3+
Molecular Weight246.37 g/mol
Exact Mass246.21
IUPAC Name4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium
SMILESCCC[N+]1(CC(OCC)OCC)CCOCC1
InChIInChI=1S/C13H28NO3/c1-4-7-14(8-10-15-11-9-14)12-13(16-5-2)17-6-3/h13H,4-12H2,1-3H3/q+1
InChIKeyLKSWZDSCTULRCH-UHFFFAOYSA-N
XLogP1.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.64
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-propylmorpholin-4-ium?
The IUPAC name of 4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium (CID 68590202) is 4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium.
What is the SMILES notation for 4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium?
The canonical SMILES for 4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium is CCC[N+]1(CC(OCC)OCC)CCOCC1.
What is the InChIKey of 4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium?
The InChIKey is LKSWZDSCTULRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO3/c1-4-7-14(8-10-15-11-9-14)12-13(16-5-2)17-6-3/h13H,4-12H2,1-3H3/q+1.
What are the key properties of 4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium?
4-(2,2-diethoxyethyl)-4-propylmorpholin-4-ium has a molecular weight of 246.37 g/mol, XLogP of 1.64, 8 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-propylmorpholin-4-ium is sourced from PubChem (CID 68590202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).