1,3-dibutyltriazol-1-ium hexafluorophosphate

C10H20F6N3P — CID 46844372

IUPAC1,3-dibutyltriazol-1-ium hexafluorophosphate
SMILESCCCCn1cc[n+](CCCC)n1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H20N3.F6P/c1-3-5-7-12-9-10-13(11-12)8-6-4-2;1-7(2,3,4,5)6/h9-10H,3-8H2,1-2H3;/q+1;-1
InChIKeyOXLNMLBHEDGLRZ-UHFFFAOYSA-N
MW327.25 g/mol
LogP5.15
Rot. Bonds6

About 1,3-dibutyltriazol-1-ium hexafluorophosphate

1,3-dibutyltriazol-1-ium hexafluorophosphate (PubChem CID 46844372) has the molecular formula C10H20F6N3P and a molecular weight of 327.25 g/mol. Its IUPAC name is 1,3-dibutyltriazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1,3-dibutyltriazol-1-ium hexafluorophosphate
PubChem CID46844372
Molecular FormulaC10H20F6N3P
Molecular Weight327.25 g/mol
Exact Mass327.13
IUPAC Name1,3-dibutyltriazol-1-ium hexafluorophosphate
SMILESCCCCn1cc[n+](CCCC)n1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H20N3.F6P/c1-3-5-7-12-9-10-13(11-12)8-6-4-2;1-7(2,3,4,5)6/h9-10H,3-8H2,1-2H3;/q+1;-1
InChIKeyOXLNMLBHEDGLRZ-UHFFFAOYSA-N
XLogP5.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.25
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(tetradecyl)triazol-1-ium
CID 102367547
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1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
1-butylimidazole;hydron;hexafluorophosphate
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CID 139239305
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
CID 139239498
4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium
CID 101406732
1,3-dibutyl-2H-imidazol-1-ium-2-ide
CID 11657120
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1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyltriazol-1-ium hexafluorophosphate?
The IUPAC name of 1,3-dibutyltriazol-1-ium hexafluorophosphate (CID 46844372) is 1,3-dibutyltriazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1,3-dibutyltriazol-1-ium hexafluorophosphate?
The canonical SMILES for 1,3-dibutyltriazol-1-ium hexafluorophosphate is CCCCn1cc[n+](CCCC)n1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1,3-dibutyltriazol-1-ium hexafluorophosphate?
The InChIKey is OXLNMLBHEDGLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N3.F6P/c1-3-5-7-12-9-10-13(11-12)8-6-4-2;1-7(2,3,4,5)6/h9-10H,3-8H2,1-2H3;/q+1;-1.
What are the key properties of 1,3-dibutyltriazol-1-ium hexafluorophosphate?
1,3-dibutyltriazol-1-ium hexafluorophosphate has a molecular weight of 327.25 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyltriazol-1-ium hexafluorophosphate is sourced from PubChem (CID 46844372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).