2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate

C20H36NO3+ — CID 154584738

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate
SMILESC[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCOCC1
InChIInChI=1S/C20H36NO3/c1-21(12-15-23-16-13-21)14-17-24-19(22)20(10-6-3-7-11-20)18-8-4-2-5-9-18/h18H,2-17H2,1H3/q+1
InChIKeyZJLFUZSKNHQTIX-UHFFFAOYSA-N
MW338.51 g/mol
LogP3.54
Rot. Bonds5

About 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate

2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate (PubChem CID 154584738) has the molecular formula C20H36NO3+ and a molecular weight of 338.51 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate
PubChem CID154584738
Molecular FormulaC20H36NO3+
Molecular Weight338.51 g/mol
Exact Mass338.27
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate
SMILESC[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCOCC1
InChIInChI=1S/C20H36NO3/c1-21(12-15-23-16-13-21)14-17-24-19(22)20(10-6-3-7-11-20)18-8-4-2-5-9-18/h18H,2-17H2,1H3/q+1
InChIKeyZJLFUZSKNHQTIX-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-cyclohexylcyclohexane-1-carboxylate?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate (CID 154584738) is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate is C[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCOCC1.
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate?
The InChIKey is ZJLFUZSKNHQTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NO3/c1-21(12-15-23-16-13-21)14-17-24-19(22)20(10-6-3-7-11-20)18-8-4-2-5-9-18/h18H,2-17H2,1H3/q+1.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate?
2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate has a molecular weight of 338.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate is sourced from PubChem (CID 154584738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).