dimethyl(dioctadecyl)azanium tetrafluoroborate

C38H80BF4N — CID 87344240

IUPACdimethyl(dioctadecyl)azanium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.F[B-](F)(F)F
InChIInChI=1S/C38H80N.BF4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2-1(3,4)5/h5-38H2,1-4H3;/q+1;-1
InChIKeyHPHZULIACFFMLL-UHFFFAOYSA-N
MW637.87 g/mol
LogP14.89
Rot. Bonds34

About dimethyl(dioctadecyl)azanium tetrafluoroborate

dimethyl(dioctadecyl)azanium tetrafluoroborate (PubChem CID 87344240) has the molecular formula C38H80BF4N and a molecular weight of 637.87 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium tetrafluoroborate.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium tetrafluoroborate
PubChem CID87344240
Molecular FormulaC38H80BF4N
Molecular Weight637.87 g/mol
Exact Mass637.63
IUPAC Namedimethyl(dioctadecyl)azanium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.F[B-](F)(F)F
InChIInChI=1S/C38H80N.BF4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2-1(3,4)5/h5-38H2,1-4H3;/q+1;-1
InChIKeyHPHZULIACFFMLL-UHFFFAOYSA-N
XLogP14.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethyl(dioctadecyl)azanium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

didodecyl(dimethyl)azanium tetrafluoroborate
CID 87359558
dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium tetrafluoroborate?
The IUPAC name of dimethyl(dioctadecyl)azanium tetrafluoroborate (CID 87344240) is dimethyl(dioctadecyl)azanium tetrafluoroborate.
What is the SMILES notation for dimethyl(dioctadecyl)azanium tetrafluoroborate?
The canonical SMILES for dimethyl(dioctadecyl)azanium tetrafluoroborate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.F[B-](F)(F)F.
What is the InChIKey of dimethyl(dioctadecyl)azanium tetrafluoroborate?
The InChIKey is HPHZULIACFFMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N.BF4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2-1(3,4)5/h5-38H2,1-4H3;/q+1;-1.
What are the key properties of dimethyl(dioctadecyl)azanium tetrafluoroborate?
dimethyl(dioctadecyl)azanium tetrafluoroborate has a molecular weight of 637.87 g/mol, XLogP of 14.89, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctadecyl)azanium tetrafluoroborate is sourced from PubChem (CID 87344240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).