6-azoniaspiro[5.5]undecane acetate

C12H23NO2 — CID 139512829

IUPAC6-azoniaspiro[5.5]undecane acetate
SMILESC1CC[N+]2(CC1)CCCCC2.CC(=O)[O-]
InChIInChI=1S/C10H20N.C2H4O2/c1-3-7-11(8-4-1)9-5-2-6-10-11;1-2(3)4/h1-10H2;1H3,(H,3,4)/q+1;/p-1
InChIKeyCMXWXJRFLCLKEJ-UHFFFAOYSA-M
MW213.32 g/mol
LogP0.93
Rot. Bonds

About 6-azoniaspiro[5.5]undecane acetate

6-azoniaspiro[5.5]undecane acetate (PubChem CID 139512829) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 6-azoniaspiro[5.5]undecane acetate.

Molecular Properties

Compound Name6-azoniaspiro[5.5]undecane acetate
PubChem CID139512829
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name6-azoniaspiro[5.5]undecane acetate
SMILESC1CC[N+]2(CC1)CCCCC2.CC(=O)[O-]
InChIInChI=1S/C10H20N.C2H4O2/c1-3-7-11(8-4-1)9-5-2-6-10-11;1-2(3)4/h1-10H2;1H3,(H,3,4)/q+1;/p-1
InChIKeyCMXWXJRFLCLKEJ-UHFFFAOYSA-M
XLogP0.93
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.93
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 6-azoniaspiro[5.5]undecane acetate?
The IUPAC name of 6-azoniaspiro[5.5]undecane acetate (CID 139512829) is 6-azoniaspiro[5.5]undecane acetate.
What is the SMILES notation for 6-azoniaspiro[5.5]undecane acetate?
The canonical SMILES for 6-azoniaspiro[5.5]undecane acetate is C1CC[N+]2(CC1)CCCCC2.CC(=O)[O-].
What is the InChIKey of 6-azoniaspiro[5.5]undecane acetate?
The InChIKey is CMXWXJRFLCLKEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20N.C2H4O2/c1-3-7-11(8-4-1)9-5-2-6-10-11;1-2(3)4/h1-10H2;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 6-azoniaspiro[5.5]undecane acetate?
6-azoniaspiro[5.5]undecane acetate has a molecular weight of 213.32 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azoniaspiro[5.5]undecane acetate is sourced from PubChem (CID 139512829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).