3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide

C10H18INO — CID 77068346

IUPAC3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide
SMILESC[N+]1(C)CC2CCCC(C1)C2=O.[I-]
InChIInChI=1S/C10H18NO.HI/c1-11(2)6-8-4-3-5-9(7-11)10(8)12;/h8-9H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyWYJSEMVIYYACSH-UHFFFAOYSA-M
MW295.16 g/mol
LogP-1.93
Rot. Bonds

About 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide

3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide (PubChem CID 77068346) has the molecular formula C10H18INO and a molecular weight of 295.16 g/mol. Its IUPAC name is 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide.

Molecular Properties

Compound Name3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide
PubChem CID77068346
Molecular FormulaC10H18INO
Molecular Weight295.16 g/mol
Exact Mass295.04
IUPAC Name3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide
SMILESC[N+]1(C)CC2CCCC(C1)C2=O.[I-]
InChIInChI=1S/C10H18NO.HI/c1-11(2)6-8-4-3-5-9(7-11)10(8)12;/h8-9H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyWYJSEMVIYYACSH-UHFFFAOYSA-M
XLogP-1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide?
The IUPAC name of 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide (CID 77068346) is 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide.
What is the SMILES notation for 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide?
The canonical SMILES for 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide is C[N+]1(C)CC2CCCC(C1)C2=O.[I-].
What is the InChIKey of 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide?
The InChIKey is WYJSEMVIYYACSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18NO.HI/c1-11(2)6-8-4-3-5-9(7-11)10(8)12;/h8-9H,3-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide?
3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide has a molecular weight of 295.16 g/mol, XLogP of -1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide is sourced from PubChem (CID 77068346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).