N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate

C10H20F6N3P — CID 56954175

IUPACN,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
SMILESCCN(CC)CCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H20N3.F6P/c1-4-12(5-2)8-9-13-7-6-11(3)10-13;1-7(2,3,4,5)6/h6-7,10H,4-5,8-9H2,1-3H3;/q+1;-1
InChIKeyBOHLLYHEHBFXND-UHFFFAOYSA-N
MW327.25 g/mol
LogP4.04
Rot. Bonds5

About N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate

N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate (PubChem CID 56954175) has the molecular formula C10H20F6N3P and a molecular weight of 327.25 g/mol. Its IUPAC name is N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate.

Molecular Properties

Compound NameN,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
PubChem CID56954175
Molecular FormulaC10H20F6N3P
Molecular Weight327.25 g/mol
Exact Mass327.13
IUPAC NameN,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
SMILESCCN(CC)CCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H20N3.F6P/c1-4-12(5-2)8-9-13-7-6-11(3)10-13;1-7(2,3,4,5)6/h6-7,10H,4-5,8-9H2,1-3H3;/q+1;-1
InChIKeyBOHLLYHEHBFXND-UHFFFAOYSA-N
XLogP4.04
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.04
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

N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate
CID 155683102
2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
CID 88562344
2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid
CID 102151988
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride
CID 138634804
2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine
CID 132565110
1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate
CID 162328748
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate?
The IUPAC name of N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate (CID 56954175) is N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate.
What is the SMILES notation for N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate?
The canonical SMILES for N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate is CCN(CC)CCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate?
The InChIKey is BOHLLYHEHBFXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N3.F6P/c1-4-12(5-2)8-9-13-7-6-11(3)10-13;1-7(2,3,4,5)6/h6-7,10H,4-5,8-9H2,1-3H3;/q+1;-1.
What are the key properties of N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate?
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate has a molecular weight of 327.25 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate is sourced from PubChem (CID 56954175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).