8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide

C9H18INO2 — CID 12872418

IUPAC8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide
SMILESC[N+]1(C)CCC2(CC1)OCCO2.[I-]
InChIInChI=1S/C9H18NO2.HI/c1-10(2)5-3-9(4-6-10)11-7-8-12-9;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyFCDCPTINKGZEQA-UHFFFAOYSA-M
MW299.15 g/mol
LogP-2.40
Rot. Bonds

About 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide

8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide (PubChem CID 12872418) has the molecular formula C9H18INO2 and a molecular weight of 299.15 g/mol. Its IUPAC name is 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide.

Molecular Properties

Compound Name8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide
PubChem CID12872418
Molecular FormulaC9H18INO2
Molecular Weight299.15 g/mol
Exact Mass299.04
IUPAC Name8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide
SMILESC[N+]1(C)CCC2(CC1)OCCO2.[I-]
InChIInChI=1S/C9H18NO2.HI/c1-10(2)5-3-9(4-6-10)11-7-8-12-9;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyFCDCPTINKGZEQA-UHFFFAOYSA-M
XLogP-2.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 5-2.40
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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Related Compounds

9,9-dimethyl-1,5-dioxa-9-azoniaspiro[5.5]undecane
CID 101394183
1,4-dioxaspiro[4.4]nonane;ethane
CID 144903922
1,1-dimethylaziridin-1-ium iodide
CID 88764737
1,4-dioxaspiro[4.5]decane;ethane
CID 143191896
8,11-dioxadispiro[3.2.47.24]tridecane
CID 171769026
8-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 21134196
1,4-dioxaspiro[4.5]decan-8-one
CID 567415
8-cyclobutylidene-1,4-dioxaspiro[4.5]decane
CID 118423720
ethane;8-methyl-1,4-dioxaspiro[4.5]decan-8-ol
CID 143931263
4,7-dioxaspiro[2.4]heptane;trimethylsilylformonitrile
CID 91600100
4,9-dioxaspiro[2.6]nonane
CID 68651979
1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone
CID 166474322

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide?
The IUPAC name of 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide (CID 12872418) is 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide.
What is the SMILES notation for 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide?
The canonical SMILES for 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide is C[N+]1(C)CCC2(CC1)OCCO2.[I-].
What is the InChIKey of 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide?
The InChIKey is FCDCPTINKGZEQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.HI/c1-10(2)5-3-9(4-6-10)11-7-8-12-9;/h3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide?
8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide has a molecular weight of 299.15 g/mol, XLogP of -2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane iodide is sourced from PubChem (CID 12872418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).