1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate

C15H16F19N2P — CID 71432924

IUPAC1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate
SMILESCCCC[N+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN=C1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C15H16F13N2.F6P/c1-2-3-6-30(8-5-29-9-30)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28;1-7(2,3,4,5)6/h5,8-9H,2-4,6-7H2,1H3;/q+1;-1
InChIKeyLZTWMOPSQZWMCB-UHFFFAOYSA-N
MW616.24 g/mol
LogP9.63
Rot. Bonds10

About 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate

1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate (PubChem CID 71432924) has the molecular formula C15H16F19N2P and a molecular weight of 616.24 g/mol. Its IUPAC name is 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate
PubChem CID71432924
Molecular FormulaC15H16F19N2P
Molecular Weight616.24 g/mol
Exact Mass616.07
IUPAC Name1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate
SMILESCCCC[N+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN=C1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C15H16F13N2.F6P/c1-2-3-6-30(8-5-29-9-30)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28;1-7(2,3,4,5)6/h5,8-9H,2-4,6-7H2,1H3;/q+1;-1
InChIKeyLZTWMOPSQZWMCB-UHFFFAOYSA-N
XLogP9.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.24
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate?
The IUPAC name of 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate (CID 71432924) is 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate?
The canonical SMILES for 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate is CCCC[N+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN=C1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate?
The InChIKey is LZTWMOPSQZWMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F13N2.F6P/c1-2-3-6-30(8-5-29-9-30)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28;1-7(2,3,4,5)6/h5,8-9H,2-4,6-7H2,1H3;/q+1;-1.
What are the key properties of 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate?
1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate has a molecular weight of 616.24 g/mol, XLogP of 9.63, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 71432924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).