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

C21H44BF4N — CID 156625526

IUPAC1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCC[NH+]1CCC(C)C1.F[B-](F)(F)F
InChIInChI=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
InChIKeyGUBFVHCSFCKBHH-UHFFFAOYSA-O
MW397.39 g/mol
LogP6.69
Rot. Bonds15

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 Name1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate
PubChem CID156625526
Molecular FormulaC21H44BF4N
Molecular Weight397.39 g/mol
Exact Mass397.35
IUPAC Name1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCC[NH+]1CCC(C)C1.F[B-](F)(F)F
InChIInChI=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
InChIKeyGUBFVHCSFCKBHH-UHFFFAOYSA-O
XLogP6.69
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-undecylpiperidin-1-ium chloride
CID 171569637
1-heptyl-4-methylpiperidin-1-ium fluoride
CID 171570371
1-dodecyl-4-methylpiperidin-1-ium fluoride
CID 171570519
3-methyl-1-pentylpiperidin-1-ium fluoride
CID 171569865
1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
CID 171571198
1,3-di(tridecyl)pyrrolidin-1-ium bromide
CID 162511807
1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
bis(trifluoromethylsulfonyl)azanide;1-decyl-3-methylpiperidin-1-ium
CID 156625438
bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium
CID 156625546

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).