Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane

C₂₀H₃₂FN₂O₃P — CID 141205317

About Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane

Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane (PubChem CID 141205317) has the molecular formula C₂₀H₃₂FN₂O₃P and a molecular weight of 398.46 g/mol. Its IUPAC name is bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane.

Molecular Properties

• Compound Name: Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
• PubChem CID: 141205317
• Molecular Formula: C₂₀H₃₂FN₂O₃P
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.21
• IUPAC Name: bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
• SMILES: CCCC[n+]1cccc(C)c1.CCCC[n+]1cccc(C)c1.O=P([O-])([O-])F
• InChI: InChI=1S/2C10H16N.FH2O3P/c2*1-3-4-7-11-8-5-6-10(2)9-11;1-5(2,3)4/h2*5-6,8-9H,3-4,7H2,1-2H3;(H2,2,3,4)/q2*+1;/p-2
• InChIKey: SJQAOWBZHIVNPO-UHFFFAOYSA-L
• XLogP: 2.95
• TPSA: 70.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane?

The IUPAC name of Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane (CID 141205317) is bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane.

What is the SMILES notation for Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane?

The canonical SMILES for Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane is CCCC[n+]1cccc(C)c1.CCCC[n+]1cccc(C)c1.O=P([O-])([O-])F.

What is the InChIKey of Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane?

The InChIKey is SJQAOWBZHIVNPO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H16N.FH2O3P/c2*1-3-4-7-11-8-5-6-10(2)9-11;1-5(2,3)4/h2*5-6,8-9H,3-4,7H2,1-2H3;(H2,2,3,4)/q2*+1;/p-2.

What are the key properties of Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane?

Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane has a molecular weight of 398.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 141205317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141205317 — identifiers, structure, computed properties (public domain)

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