2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide

C15H28INO4 — CID 3053875

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide
SMILESC[N+]1(CCOC(=O)CC2(O)CCCCC2)CCOCC1.[I-]
InChIInChI=1S/C15H28NO4.HI/c1-16(7-10-19-11-8-16)9-12-20-14(17)13-15(18)5-3-2-4-6-15;/h18H,2-13H2,1H3;1H/q+1;/p-1
InChIKeyOKTVEEOTWQCJCV-UHFFFAOYSA-M
MW413.30 g/mol
LogP-1.90
Rot. Bonds5

About 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide

2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide (PubChem CID 3053875) has the molecular formula C15H28INO4 and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide
PubChem CID3053875
Molecular FormulaC15H28INO4
Molecular Weight413.30 g/mol
Exact Mass413.11
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide
SMILESC[N+]1(CCOC(=O)CC2(O)CCCCC2)CCOCC1.[I-]
InChIInChI=1S/C15H28NO4.HI/c1-16(7-10-19-11-8-16)9-12-20-14(17)13-15(18)5-3-2-4-6-15;/h18H,2-13H2,1H3;1H/q+1;/p-1
InChIKeyOKTVEEOTWQCJCV-UHFFFAOYSA-M
XLogP-1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(1-hydroxycyclohexyl)acetate iodide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide (CID 3053875) is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide is C[N+]1(CCOC(=O)CC2(O)CCCCC2)CCOCC1.[I-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide?
The InChIKey is OKTVEEOTWQCJCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28NO4.HI/c1-16(7-10-19-11-8-16)9-12-20-14(17)13-15(18)5-3-2-4-6-15;/h18H,2-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide?
2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-hydroxycyclohexyl)acetate iodide has a molecular weight of 413.30 g/mol, XLogP of -1.90, 5 rotatable bonds, 1 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-(1-hydroxycyclohexyl)acetate iodide is sourced from PubChem (CID 3053875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).