3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide

C13H26IN — CID 13055

IUPAC3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide
SMILESCC1CCC2(CC1)CC[N+](C)(C)CC2.[I-]
InChIInChI=1S/C13H26N.HI/c1-12-4-6-13(7-5-12)8-10-14(2,3)11-9-13;/h12H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyBPAIPOQNBYDSGI-UHFFFAOYSA-M
MW323.26 g/mol
LogP0.06
Rot. Bonds

About 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide

3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide (PubChem CID 13055) has the molecular formula C13H26IN and a molecular weight of 323.26 g/mol. Its IUPAC name is 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide.

Molecular Properties

Compound Name3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide
PubChem CID13055
Molecular FormulaC13H26IN
Molecular Weight323.26 g/mol
Exact Mass323.11
IUPAC Name3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide
SMILESCC1CCC2(CC1)CC[N+](C)(C)CC2.[I-]
InChIInChI=1S/C13H26N.HI/c1-12-4-6-13(7-5-12)8-10-14(2,3)11-9-13;/h12H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyBPAIPOQNBYDSGI-UHFFFAOYSA-M
XLogP0.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide?
The IUPAC name of 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide (CID 13055) is 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide.
What is the SMILES notation for 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide?
The canonical SMILES for 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide is CC1CCC2(CC1)CC[N+](C)(C)CC2.[I-].
What is the InChIKey of 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide?
The InChIKey is BPAIPOQNBYDSGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26N.HI/c1-12-4-6-13(7-5-12)8-10-14(2,3)11-9-13;/h12H,4-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide?
3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide has a molecular weight of 323.26 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,9-trimethyl-3-azoniaspiro[5.5]undecane iodide is sourced from PubChem (CID 13055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).