5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate

C15H8ClF9N4O2 — CID 167612212

IUPAC5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1cnc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H8ClF9N4O2/c16-9-5-8(10(30)28-29-4-2-1-3-27-29)6-26-11(9)31-7-12(17,18)13(19,20)14(21,22)15(23,24)25/h1-6H,7H2
InChIKeyLFIHNRUUPCVEHB-UHFFFAOYSA-N
MW482.69 g/mol
LogP2.83
Rot. Bonds7

About 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate

5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate (PubChem CID 167612212) has the molecular formula C15H8ClF9N4O2 and a molecular weight of 482.69 g/mol. Its IUPAC name is 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate.

Molecular Properties

Compound Name5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate
PubChem CID167612212
Molecular FormulaC15H8ClF9N4O2
Molecular Weight482.69 g/mol
Exact Mass482.02
IUPAC Name5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1cnc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H8ClF9N4O2/c16-9-5-8(10(30)28-29-4-2-1-3-27-29)6-26-11(9)31-7-12(17,18)13(19,20)14(21,22)15(23,24)25/h1-6H,7H2
InChIKeyLFIHNRUUPCVEHB-UHFFFAOYSA-N
XLogP2.83
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate 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 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate?
The IUPAC name of 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate (CID 167612212) is 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate.
What is the SMILES notation for 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate?
The canonical SMILES for 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate is [O-]C(=N[n+]1ccccn1)c1cnc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate?
The InChIKey is LFIHNRUUPCVEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF9N4O2/c16-9-5-8(10(30)28-29-4-2-1-3-27-29)6-26-11(9)31-7-12(17,18)13(19,20)14(21,22)15(23,24)25/h1-6H,7H2.
What are the key properties of 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate?
5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate has a molecular weight of 482.69 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyridazin-1-ium-1-ylpyridine-3-carboximidate is sourced from PubChem (CID 167612212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).