1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide

C12H24IN — CID 13659

IUPAC1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide
SMILESCC12CCC(C[N+](C)(C)C1)C2(C)C.[I-]
InChIInChI=1S/C12H24N.HI/c1-11(2)10-6-7-12(11,3)9-13(4,5)8-10;/h10H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyWTCYLTWABCZDFF-UHFFFAOYSA-M
MW309.24 g/mol
LogP-0.48
Rot. Bonds

About 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide

1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide (PubChem CID 13659) has the molecular formula C12H24IN and a molecular weight of 309.24 g/mol. Its IUPAC name is 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide.

Molecular Properties

Compound Name1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide
PubChem CID13659
Molecular FormulaC12H24IN
Molecular Weight309.24 g/mol
Exact Mass309.10
IUPAC Name1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide
SMILESCC12CCC(C[N+](C)(C)C1)C2(C)C.[I-]
InChIInChI=1S/C12H24N.HI/c1-11(2)10-6-7-12(11,3)9-13(4,5)8-10;/h10H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyWTCYLTWABCZDFF-UHFFFAOYSA-M
XLogP-0.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 5-0.48
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 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide?
The IUPAC name of 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide (CID 13659) is 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide.
What is the SMILES notation for 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide?
The canonical SMILES for 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide is CC12CCC(C[N+](C)(C)C1)C2(C)C.[I-].
What is the InChIKey of 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide?
The InChIKey is WTCYLTWABCZDFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24N.HI/c1-11(2)10-6-7-12(11,3)9-13(4,5)8-10;/h10H,6-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide?
1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide has a molecular weight of 309.24 g/mol, XLogP of -0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane iodide is sourced from PubChem (CID 13659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).