1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate

C15H22F12N4P2 — CID 170460034

IUPAC1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate
SMILESC=Cn1cc[n+](CCCCC[n+]2ccn(C=C)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C15H22N4.2F6P/c1-3-16-10-12-18(14-16)8-6-5-7-9-19-13-11-17(4-2)15-19;2*1-7(2,3,4,5)6/h3-4,10-15H,1-2,5-9H2;;/q+2;2*-1
InChIKeyUOZCXRNRLIUXPH-UHFFFAOYSA-N
MW548.29 g/mol
LogP8.70
Rot. Bonds8

About 1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate

1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate (PubChem CID 170460034) has the molecular formula C15H22F12N4P2 and a molecular weight of 548.29 g/mol. Its IUPAC name is 1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate.

Molecular Properties

Compound Name1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate
PubChem CID170460034
Molecular FormulaC15H22F12N4P2
Molecular Weight548.29 g/mol
Exact Mass548.11
IUPAC Name1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate
SMILESC=Cn1cc[n+](CCCCC[n+]2ccn(C=C)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C15H22N4.2F6P/c1-3-16-10-12-18(14-16)8-6-5-7-9-19-13-11-17(4-2)15-19;2*1-7(2,3,4,5)6/h3-4,10-15H,1-2,5-9H2;;/q+2;2*-1
InChIKeyUOZCXRNRLIUXPH-UHFFFAOYSA-N
XLogP8.70
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.29
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate?
The IUPAC name of 1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate (CID 170460034) is 1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate.
What is the SMILES notation for 1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate?
The canonical SMILES for 1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate is C=Cn1cc[n+](CCCCC[n+]2ccn(C=C)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate?
The InChIKey is UOZCXRNRLIUXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4.2F6P/c1-3-16-10-12-18(14-16)8-6-5-7-9-19-13-11-17(4-2)15-19;2*1-7(2,3,4,5)6/h3-4,10-15H,1-2,5-9H2;;/q+2;2*-1.
What are the key properties of 1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate?
1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate has a molecular weight of 548.29 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate is sourced from PubChem (CID 170460034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).