ethyl-hexadecyl-dimethylazanium hexafluorophosphate

C20H44F6NP — CID 140503012

IUPACethyl-hexadecyl-dimethylazanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H44N.F6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-7(2,3,4,5)6/h5-20H2,1-4H3;/q+1;-1
InChIKeyVTDJQKUXWMKWRS-UHFFFAOYSA-N
MW443.54 g/mol
LogP9.95
Rot. Bonds16

About ethyl-hexadecyl-dimethylazanium hexafluorophosphate

ethyl-hexadecyl-dimethylazanium hexafluorophosphate (PubChem CID 140503012) has the molecular formula C20H44F6NP and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl-hexadecyl-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Nameethyl-hexadecyl-dimethylazanium hexafluorophosphate
PubChem CID140503012
Molecular FormulaC20H44F6NP
Molecular Weight443.54 g/mol
Exact Mass443.31
IUPAC Nameethyl-hexadecyl-dimethylazanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H44N.F6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-7(2,3,4,5)6/h5-20H2,1-4H3;/q+1;-1
InChIKeyVTDJQKUXWMKWRS-UHFFFAOYSA-N
XLogP9.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dodecyl-ethyl-dimethylazanium;hydrate
CID 175307815
dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide
CID 175504473
2-hydroxyethyl-dimethyl-octylazanium hexafluorophosphate
CID 177164068
hexyl(trimethyl)azanium hexafluorophosphate
CID 121234264
ethyl-dimethyl-propylazanium hexafluorophosphate
CID 140620148
dodecyl-dimethyl-undecylazanium
CID 21491028
dimethyl-pentyl-tridecylazanium
CID 160884159
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-dimethyl-tetradecylazanium
CID 13075680
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of ethyl-hexadecyl-dimethylazanium hexafluorophosphate?
The IUPAC name of ethyl-hexadecyl-dimethylazanium hexafluorophosphate (CID 140503012) is ethyl-hexadecyl-dimethylazanium hexafluorophosphate.
What is the SMILES notation for ethyl-hexadecyl-dimethylazanium hexafluorophosphate?
The canonical SMILES for ethyl-hexadecyl-dimethylazanium hexafluorophosphate is CCCCCCCCCCCCCCCC[N+](C)(C)CC.F[P-](F)(F)(F)(F)F.
What is the InChIKey of ethyl-hexadecyl-dimethylazanium hexafluorophosphate?
The InChIKey is VTDJQKUXWMKWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N.F6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-7(2,3,4,5)6/h5-20H2,1-4H3;/q+1;-1.
What are the key properties of ethyl-hexadecyl-dimethylazanium hexafluorophosphate?
ethyl-hexadecyl-dimethylazanium hexafluorophosphate has a molecular weight of 443.54 g/mol, XLogP of 9.95, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-hexadecyl-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 140503012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).