5-azoniaspiro[4.5]decane acetate

C11H21NO2 — CID 139511127

IUPAC5-azoniaspiro[4.5]decane acetate
SMILESC1CC[N+]2(CC1)CCCC2.CC(=O)[O-]
InChIInChI=1S/C9H18N.C2H4O2/c1-2-6-10(7-3-1)8-4-5-9-10;1-2(3)4/h1-9H2;1H3,(H,3,4)/q+1;/p-1
InChIKeyVADOWDADTUMBEF-UHFFFAOYSA-M
MW199.29 g/mol
LogP0.54
Rot. Bonds

About 5-azoniaspiro[4.5]decane acetate

5-azoniaspiro[4.5]decane acetate (PubChem CID 139511127) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 5-azoniaspiro[4.5]decane acetate.

Molecular Properties

Compound Name5-azoniaspiro[4.5]decane acetate
PubChem CID139511127
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name5-azoniaspiro[4.5]decane acetate
SMILESC1CC[N+]2(CC1)CCCC2.CC(=O)[O-]
InChIInChI=1S/C9H18N.C2H4O2/c1-2-6-10(7-3-1)8-4-5-9-10;1-2(3)4/h1-9H2;1H3,(H,3,4)/q+1;/p-1
InChIKeyVADOWDADTUMBEF-UHFFFAOYSA-M
XLogP0.54
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-azoniaspiro[4.5]decane acetate?
The IUPAC name of 5-azoniaspiro[4.5]decane acetate (CID 139511127) is 5-azoniaspiro[4.5]decane acetate.
What is the SMILES notation for 5-azoniaspiro[4.5]decane acetate?
The canonical SMILES for 5-azoniaspiro[4.5]decane acetate is C1CC[N+]2(CC1)CCCC2.CC(=O)[O-].
What is the InChIKey of 5-azoniaspiro[4.5]decane acetate?
The InChIKey is VADOWDADTUMBEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N.C2H4O2/c1-2-6-10(7-3-1)8-4-5-9-10;1-2(3)4/h1-9H2;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 5-azoniaspiro[4.5]decane acetate?
5-azoniaspiro[4.5]decane acetate has a molecular weight of 199.29 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azoniaspiro[4.5]decane acetate is sourced from PubChem (CID 139511127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).