1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide

C11H22INO — CID 163329900

IUPAC1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
SMILESCCCC[N+]12CCC(CC1)C(O)C2.[I-]
InChIInChI=1S/C11H22NO.HI/c1-2-3-6-12-7-4-10(5-8-12)11(13)9-12;/h10-11,13H,2-9H2,1H3;1H/q+1;/p-1
InChIKeyOBVQOHFAVSFOCH-UHFFFAOYSA-M
MW311.21 g/mol
LogP-1.61
Rot. Bonds3

About 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide

1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide (PubChem CID 163329900) has the molecular formula C11H22INO and a molecular weight of 311.21 g/mol. Its IUPAC name is 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide.

Molecular Properties

Compound Name1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
PubChem CID163329900
Molecular FormulaC11H22INO
Molecular Weight311.21 g/mol
Exact Mass311.07
IUPAC Name1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
SMILESCCCC[N+]12CCC(CC1)C(O)C2.[I-]
InChIInChI=1S/C11H22NO.HI/c1-2-3-6-12-7-4-10(5-8-12)11(13)9-12;/h10-11,13H,2-9H2,1H3;1H/q+1;/p-1
InChIKeyOBVQOHFAVSFOCH-UHFFFAOYSA-M
XLogP-1.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
The IUPAC name of 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide (CID 163329900) is 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide.
What is the SMILES notation for 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
The canonical SMILES for 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide is CCCC[N+]12CCC(CC1)C(O)C2.[I-].
What is the InChIKey of 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
The InChIKey is OBVQOHFAVSFOCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO.HI/c1-2-3-6-12-7-4-10(5-8-12)11(13)9-12;/h10-11,13H,2-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide has a molecular weight of 311.21 g/mol, XLogP of -1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide is sourced from PubChem (CID 163329900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).