2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium

C15H30FN2+ — CID 22002619

IUPAC2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCN1CC[N+](CCCCCC)=C1F
InChIInChI=1S/C15H30FN2/c1-3-5-7-9-11-17-13-14-18(15(17)16)12-10-8-6-4-2/h3-14H2,1-2H3/q+1
InChIKeyUBIPNURUOBMYRE-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.80
Rot. Bonds10

About 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium

2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium (PubChem CID 22002619) has the molecular formula C15H30FN2+ and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium
PubChem CID22002619
Molecular FormulaC15H30FN2+
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCN1CC[N+](CCCCCC)=C1F
InChIInChI=1S/C15H30FN2/c1-3-5-7-9-11-17-13-14-18(15(17)16)12-10-8-6-4-2/h3-14H2,1-2H3/q+1
InChIKeyUBIPNURUOBMYRE-UHFFFAOYSA-N
XLogP3.80
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
CID 70241541
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
CID 138677949
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate
CID 138677948
1-heptyl-2-methyl-4,5-dihydroimidazole
CID 15395015
1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate
CID 138678018
1,3-dioctylimidazolidin-2-one
CID 19987667
1,3-didodecyl-4,5-dihydroimidazol-1-ium
CID 91234193
1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride
CID 88833226
2-chloro-1-hexadecyl-4,5-dihydroimidazole
CID 139656970
1-decyl-4,5-dihydroimidazol-2-amine
CID 154199553
1-pentyl-2-undecyl-4,5-dihydroimidazole
CID 67928425
2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 6437150

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium (CID 22002619) is 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium is CCCCCCN1CC[N+](CCCCCC)=C1F.
What is the InChIKey of 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium?
The InChIKey is UBIPNURUOBMYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30FN2/c1-3-5-7-9-11-17-13-14-18(15(17)16)12-10-8-6-4-2/h3-14H2,1-2H3/q+1.
What are the key properties of 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium?
2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium has a molecular weight of 257.42 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 22002619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).