(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate

C20H24F6N2P2 — CID 11476890

IUPAC(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate
SMILESCCCCn1cc[n+](C)c1P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H24N2P.F6P/c1-3-4-15-22-17-16-21(2)20(22)23(18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-7(2,3,4,5)6/h5-14,16-17H,3-4,15H2,1-2H3;/q+1;-1
InChIKeyLIKXYCGOJHZRBL-UHFFFAOYSA-N
MW468.36 g/mol
LogP6.25
Rot. Bonds6

About (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate

(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate (PubChem CID 11476890) has the molecular formula C20H24F6N2P2 and a molecular weight of 468.36 g/mol. Its IUPAC name is (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate.

Molecular Properties

Compound Name(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate
PubChem CID11476890
Molecular FormulaC20H24F6N2P2
Molecular Weight468.36 g/mol
Exact Mass468.13
IUPAC Name(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate
SMILESCCCCn1cc[n+](C)c1P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H24N2P.F6P/c1-3-4-15-22-17-16-21(2)20(22)23(18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-7(2,3,4,5)6/h5-14,16-17H,3-4,15H2,1-2H3;/q+1;-1
InChIKeyLIKXYCGOJHZRBL-UHFFFAOYSA-N
XLogP6.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate?
The IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate (CID 11476890) is (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate.
What is the SMILES notation for (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate?
The canonical SMILES for (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate is CCCCn1cc[n+](C)c1P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate?
The InChIKey is LIKXYCGOJHZRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2P.F6P/c1-3-4-15-22-17-16-21(2)20(22)23(18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-7(2,3,4,5)6/h5-14,16-17H,3-4,15H2,1-2H3;/q+1;-1.
What are the key properties of (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate?
(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate has a molecular weight of 468.36 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane hexafluorophosphate is sourced from PubChem (CID 11476890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).