1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate

C10H21F6N2P — CID 141218076

IUPAC1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate
SMILESCC[N+](CC)(CC)C(C)CC#N.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H21N2.F6P/c1-5-12(6-2,7-3)10(4)8-9-11;1-7(2,3,4,5)6/h10H,5-8H2,1-4H3;/q+1;-1
InChIKeyVKZCPBJWGSGOHP-UHFFFAOYSA-N
MW314.25 g/mol
LogP5.55
Rot. Bonds5

About 1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate

1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate (PubChem CID 141218076) has the molecular formula C10H21F6N2P and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate.

Molecular Properties

Compound Name1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate
PubChem CID141218076
Molecular FormulaC10H21F6N2P
Molecular Weight314.25 g/mol
Exact Mass314.13
IUPAC Name1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate
SMILESCC[N+](CC)(CC)C(C)CC#N.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H21N2.F6P/c1-5-12(6-2,7-3)10(4)8-9-11;1-7(2,3,4,5)6/h10H,5-8H2,1-4H3;/q+1;-1
InChIKeyVKZCPBJWGSGOHP-UHFFFAOYSA-N
XLogP5.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.25
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate?
The IUPAC name of 1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate (CID 141218076) is 1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate.
What is the SMILES notation for 1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate?
The canonical SMILES for 1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate is CC[N+](CC)(CC)C(C)CC#N.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate?
The InChIKey is VKZCPBJWGSGOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2.F6P/c1-5-12(6-2,7-3)10(4)8-9-11;1-7(2,3,4,5)6/h10H,5-8H2,1-4H3;/q+1;-1.
What are the key properties of 1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate?
1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate has a molecular weight of 314.25 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropan-2-yl(triethyl)azanium hexafluorophosphate is sourced from PubChem (CID 141218076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).