1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate

C₂₁H₄₄BF₄N — CID 156625526

About 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate

1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate (PubChem CID 156625526) has the molecular formula C₂₁H₄₄BF₄N and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate.

Molecular Properties

• Compound Name: 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate
• PubChem CID: 156625526
• Molecular Formula: C₂₁H₄₄BF₄N
• Molecular Weight: 397.39 g/mol
• Exact Mass: 397.35
• IUPAC Name: 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate
• SMILES: CCCCCCCCCCCCCCCC[NH+]1CCC(C)C1.F[B-](F)(F)F
• InChI: InChI=1S/C21H43N.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-21(2)20-22;2-1(3,4)5/h21H,3-20H2,1-2H3;/q;-1/p+1
• InChIKey: GUBFVHCSFCKBHH-UHFFFAOYSA-O
• XLogP: 6.69
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.39
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate?

The IUPAC name of 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate (CID 156625526) is 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate.

What is the SMILES notation for 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate?

The canonical SMILES for 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate is CCCCCCCCCCCCCCCC[NH+]1CCC(C)C1.F[B-](F)(F)F.

What is the InChIKey of 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate?

The InChIKey is GUBFVHCSFCKBHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H43N.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-21(2)20-22;2-1(3,4)5/h21H,3-20H2,1-2H3;/q;-1/p+1.

What are the key properties of 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate?

1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate has a molecular weight of 397.39 g/mol, XLogP of 6.69, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate is sourced from PubChem (CID 156625526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156625526 — identifiers, structure, computed properties (public domain)

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