1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol

C21H42NO+ — CID 155537318

IUPAC1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCCCCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2
InChIInChI=1S/C21H42NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-20(15-18-22)21(23)19-22/h20-21,23H,2-19H2,1H3/q+1
InChIKeyAFPIASYJEIENNA-UHFFFAOYSA-N
MW324.57 g/mol
LogP5.29
Rot. Bonds13

About 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol

1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol (PubChem CID 155537318) has the molecular formula C21H42NO+ and a molecular weight of 324.57 g/mol. Its IUPAC name is 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol
PubChem CID155537318
Molecular FormulaC21H42NO+
Molecular Weight324.57 g/mol
Exact Mass324.33
IUPAC Name1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCCCCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2
InChIInChI=1S/C21H42NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-20(15-18-22)21(23)19-22/h20-21,23H,2-19H2,1H3/q+1
InChIKeyAFPIASYJEIENNA-UHFFFAOYSA-N
XLogP5.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol (CID 155537318) is 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol is CCCCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.
What is the InChIKey of 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The InChIKey is AFPIASYJEIENNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-20(15-18-22)21(23)19-22/h20-21,23H,2-19H2,1H3/q+1.
What are the key properties of 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol?
1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol has a molecular weight of 324.57 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 155537318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).