1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate

C9H18F6N3P — CID 175183729

IUPAC1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
SMILESCCCC[n+]1ccn(C(C)N)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H18N3.F6P/c1-3-4-5-11-6-7-12(8-11)9(2)10;1-7(2,3,4,5)6/h6-9H,3-5,10H2,1-2H3;/q+1;-1
InChIKeyMOWJFDFBYZQJEG-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.44
Rot. Bonds4

About 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate

1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate (PubChem CID 175183729) has the molecular formula C9H18F6N3P and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate.

Molecular Properties

Compound Name1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
PubChem CID175183729
Molecular FormulaC9H18F6N3P
Molecular Weight313.23 g/mol
Exact Mass313.11
IUPAC Name1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
SMILESCCCC[n+]1ccn(C(C)N)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H18N3.F6P/c1-3-4-5-11-6-7-12(8-11)9(2)10;1-7(2,3,4,5)6/h6-9H,3-5,10H2,1-2H3;/q+1;-1
InChIKeyMOWJFDFBYZQJEG-UHFFFAOYSA-N
XLogP4.44
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.44
H-Bond Donors ≤ 51
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-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide
CID 87273225
1-(3-decylimidazol-3-ium-1-yl)ethanol acetate
CID 165178007
1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
CID 87773361
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium
CID 87816099
1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium
CID 87807453

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate?
The IUPAC name of 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate (CID 175183729) is 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate.
What is the SMILES notation for 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate?
The canonical SMILES for 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate is CCCC[n+]1ccn(C(C)N)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate?
The InChIKey is MOWJFDFBYZQJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N3.F6P/c1-3-4-5-11-6-7-12(8-11)9(2)10;1-7(2,3,4,5)6/h6-9H,3-5,10H2,1-2H3;/q+1;-1.
What are the key properties of 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate?
1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate has a molecular weight of 313.23 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate is sourced from PubChem (CID 175183729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).