cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide

C16H30INO2 — CID 146020863

IUPACcyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide
SMILESC[N+]1(CC(=O)OC2CCCCCCC2)CCCCC1.[I-]
InChIInChI=1S/C16H30NO2.HI/c1-17(12-8-5-9-13-17)14-16(18)19-15-10-6-3-2-4-7-11-15;/h15H,2-14H2,1H3;1H/q+1;/p-1
InChIKeyXCEOMVZTRCPUHH-UHFFFAOYSA-M
MW395.33 g/mol
LogP0.28
Rot. Bonds3

About cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide

cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide (PubChem CID 146020863) has the molecular formula C16H30INO2 and a molecular weight of 395.33 g/mol. Its IUPAC name is cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide.

Molecular Properties

Compound Namecyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide
PubChem CID146020863
Molecular FormulaC16H30INO2
Molecular Weight395.33 g/mol
Exact Mass395.13
IUPAC Namecyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide
SMILESC[N+]1(CC(=O)OC2CCCCCCC2)CCCCC1.[I-]
InChIInChI=1S/C16H30NO2.HI/c1-17(12-8-5-9-13-17)14-16(18)19-15-10-6-3-2-4-7-11-15;/h15H,2-14H2,1H3;1H/q+1;/p-1
InChIKeyXCEOMVZTRCPUHH-UHFFFAOYSA-M
XLogP0.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
The IUPAC name of cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide (CID 146020863) is cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide.
What is the SMILES notation for cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
The canonical SMILES for cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide is C[N+]1(CC(=O)OC2CCCCCCC2)CCCCC1.[I-].
What is the InChIKey of cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
The InChIKey is XCEOMVZTRCPUHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30NO2.HI/c1-17(12-8-5-9-13-17)14-16(18)19-15-10-6-3-2-4-7-11-15;/h15H,2-14H2,1H3;1H/q+1;/p-1.
What are the key properties of cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide has a molecular weight of 395.33 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide is sourced from PubChem (CID 146020863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).