1-hexylpyrimidin-1-ium hexafluorophosphate

C10H17F6N2P — CID 164875355

IUPAC1-hexylpyrimidin-1-ium hexafluorophosphate
SMILESCCCCCC[n+]1cccnc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H17N2.F6P/c1-2-3-4-5-8-12-9-6-7-11-10-12;1-7(2,3,4,5)6/h6-7,9-10H,2-5,8H2,1H3;/q+1;-1
InChIKeyGYODTMIFLQTTBB-UHFFFAOYSA-N
MW310.22 g/mol
LogP5.33
Rot. Bonds5

About 1-hexylpyrimidin-1-ium hexafluorophosphate

1-hexylpyrimidin-1-ium hexafluorophosphate (PubChem CID 164875355) has the molecular formula C10H17F6N2P and a molecular weight of 310.22 g/mol. Its IUPAC name is 1-hexylpyrimidin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-hexylpyrimidin-1-ium hexafluorophosphate
PubChem CID164875355
Molecular FormulaC10H17F6N2P
Molecular Weight310.22 g/mol
Exact Mass310.10
IUPAC Name1-hexylpyrimidin-1-ium hexafluorophosphate
SMILESCCCCCC[n+]1cccnc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H17N2.F6P/c1-2-3-4-5-8-12-9-6-7-11-10-12;1-7(2,3,4,5)6/h6-7,9-10H,2-5,8H2,1H3;/q+1;-1
InChIKeyGYODTMIFLQTTBB-UHFFFAOYSA-N
XLogP5.33
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.22
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-dodecylpyrimidin-1-ium
CID 14157039
1-dodecylpyrimidin-1-ium bromide
CID 18755939
1-hexadecylpyridin-1-ium;pyridine;hydrochloride
CID 174613453
1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
CID 177370087
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743

Frequently Asked Questions

What is the IUPAC name of 1-hexylpyrimidin-1-ium hexafluorophosphate?
The IUPAC name of 1-hexylpyrimidin-1-ium hexafluorophosphate (CID 164875355) is 1-hexylpyrimidin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-hexylpyrimidin-1-ium hexafluorophosphate?
The canonical SMILES for 1-hexylpyrimidin-1-ium hexafluorophosphate is CCCCCC[n+]1cccnc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-hexylpyrimidin-1-ium hexafluorophosphate?
The InChIKey is GYODTMIFLQTTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2.F6P/c1-2-3-4-5-8-12-9-6-7-11-10-12;1-7(2,3,4,5)6/h6-7,9-10H,2-5,8H2,1H3;/q+1;-1.
What are the key properties of 1-hexylpyrimidin-1-ium hexafluorophosphate?
1-hexylpyrimidin-1-ium hexafluorophosphate has a molecular weight of 310.22 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyrimidin-1-ium hexafluorophosphate is sourced from PubChem (CID 164875355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).