2-cyclooctyl-1-oxidopyridin-1-ium

C13H19NO — CID 134861148

IUPAC2-cyclooctyl-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1C1CCCCCCC1
InChIInChI=1S/C13H19NO/c15-14-11-7-6-10-13(14)12-8-4-2-1-3-5-9-12/h6-7,10-12H,1-5,8-9H2
InChIKeyPGDXDXRJDIQXQE-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.15
Rot. Bonds1

About 2-cyclooctyl-1-oxidopyridin-1-ium

2-cyclooctyl-1-oxidopyridin-1-ium (PubChem CID 134861148) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-cyclooctyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-cyclooctyl-1-oxidopyridin-1-ium
PubChem CID134861148
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-cyclooctyl-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1C1CCCCCCC1
InChIInChI=1S/C13H19NO/c15-14-11-7-6-10-13(14)12-8-4-2-1-3-5-9-12/h6-7,10-12H,1-5,8-9H2
InChIKeyPGDXDXRJDIQXQE-UHFFFAOYSA-N
XLogP3.15
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-1-oxidopyridin-1-ium?
The IUPAC name of 2-cyclooctyl-1-oxidopyridin-1-ium (CID 134861148) is 2-cyclooctyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-cyclooctyl-1-oxidopyridin-1-ium?
The canonical SMILES for 2-cyclooctyl-1-oxidopyridin-1-ium is [O-][n+]1ccccc1C1CCCCCCC1.
What is the InChIKey of 2-cyclooctyl-1-oxidopyridin-1-ium?
The InChIKey is PGDXDXRJDIQXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c15-14-11-7-6-10-13(14)12-8-4-2-1-3-5-9-12/h6-7,10-12H,1-5,8-9H2.
What are the key properties of 2-cyclooctyl-1-oxidopyridin-1-ium?
2-cyclooctyl-1-oxidopyridin-1-ium has a molecular weight of 205.30 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 134861148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).