dioctadecylazanium tetrafluoroborate

C36H76BF4N — CID 140565722

IUPACdioctadecylazanium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCCC.F[B-](F)(F)F
InChIInChI=1S/C36H75N.BF4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h37H,3-36H2,1-2H3;/q;-1/p+1
InChIKeyRWYSIASGEYEDAB-UHFFFAOYSA-O
MW609.82 g/mol
LogP13.37
Rot. Bonds34

About dioctadecylazanium tetrafluoroborate

dioctadecylazanium tetrafluoroborate (PubChem CID 140565722) has the molecular formula C36H76BF4N and a molecular weight of 609.82 g/mol. Its IUPAC name is dioctadecylazanium tetrafluoroborate.

Molecular Properties

Compound Namedioctadecylazanium tetrafluoroborate
PubChem CID140565722
Molecular FormulaC36H76BF4N
Molecular Weight609.82 g/mol
Exact Mass609.60
IUPAC Namedioctadecylazanium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCCC.F[B-](F)(F)F
InChIInChI=1S/C36H75N.BF4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h37H,3-36H2,1-2H3;/q;-1/p+1
InChIKeyRWYSIASGEYEDAB-UHFFFAOYSA-O
XLogP13.37
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 513.37
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

didodecylazanium fluoride
CID 87135434
butyl(dodecyl)azanium
CID 91941247
butyl(tetradecyl)azanium chloride
CID 20788665
azanium;dioctadecylazanium;dichloride
CID 172767895
dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 175866120
ethyl(tridecyl)azanium iodide
CID 88651524
2-hydroxyethyl(nonyl)azanium iodide
CID 175684966
decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium
CID 131700914
dibutylazanium hexafluorophosphate
CID 23620950
tert-butyl-[2-(hexylazaniumyl)ethyl]azanium
CID 7172003
dodecylazanium tetrafluoroborate
CID 141181929
acetonitrile;nonane;tetrafluoroborate
CID 175569585

Frequently Asked Questions

What is the IUPAC name of dioctadecylazanium tetrafluoroborate?
The IUPAC name of dioctadecylazanium tetrafluoroborate (CID 140565722) is dioctadecylazanium tetrafluoroborate.
What is the SMILES notation for dioctadecylazanium tetrafluoroborate?
The canonical SMILES for dioctadecylazanium tetrafluoroborate is CCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCCC.F[B-](F)(F)F.
What is the InChIKey of dioctadecylazanium tetrafluoroborate?
The InChIKey is RWYSIASGEYEDAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H75N.BF4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h37H,3-36H2,1-2H3;/q;-1/p+1.
What are the key properties of dioctadecylazanium tetrafluoroborate?
dioctadecylazanium tetrafluoroborate has a molecular weight of 609.82 g/mol, XLogP of 13.37, 34 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecylazanium tetrafluoroborate is sourced from PubChem (CID 140565722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).