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

C20H36INO3 — CID 154584737

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide
SMILESC[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCOCC1.[I-]
InChIInChI=1S/C20H36NO3.HI/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;1H/q+1;/p-1
InChIKeyRRTWXILLDNIGTO-UHFFFAOYSA-M
MW465.42 g/mol
LogP0.54
Rot. Bonds5

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

2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide (PubChem CID 154584737) has the molecular formula C20H36INO3 and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide
PubChem CID154584737
Molecular FormulaC20H36INO3
Molecular Weight465.42 g/mol
Exact Mass465.17
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide
SMILESC[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCOCC1.[I-]
InChIInChI=1S/C20H36NO3.HI/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;1H/q+1;/p-1
InChIKeyRRTWXILLDNIGTO-UHFFFAOYSA-M
XLogP0.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide (CID 154584737) is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide is C[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCOCC1.[I-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide?
The InChIKey is RRTWXILLDNIGTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36NO3.HI/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;1H/q+1;/p-1.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide?
2-(4-methylmorpholin-4-ium-4-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide has a molecular weight of 465.42 g/mol, XLogP of 0.54, 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 iodide is sourced from PubChem (CID 154584737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).