1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate

C20H25F5N2O2 — CID 141403603

IUPAC1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCCCCn1cc[n+](C)c1.O=C([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H25N2.C7HF5O2/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)13-15;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h11-13H,3-10H2,1-2H3;(H,13,14)/q+1;/p-1
InChIKeyADTIJBWKGHXBQM-UHFFFAOYSA-M
MW420.42 g/mol
LogP3.81
Rot. Bonds9

About 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate

1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate (PubChem CID 141403603) has the molecular formula C20H25F5N2O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate
PubChem CID141403603
Molecular FormulaC20H25F5N2O2
Molecular Weight420.42 g/mol
Exact Mass420.18
IUPAC Name1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCCCCn1cc[n+](C)c1.O=C([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H25N2.C7HF5O2/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)13-15;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h11-13H,3-10H2,1-2H3;(H,13,14)/q+1;/p-1
InChIKeyADTIJBWKGHXBQM-UHFFFAOYSA-M
XLogP3.81
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate (CID 141403603) is 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate is CCCCCCCCCn1cc[n+](C)c1.O=C([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate?
The InChIKey is ADTIJBWKGHXBQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25N2.C7HF5O2/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)13-15;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h11-13H,3-10H2,1-2H3;(H,13,14)/q+1;/p-1.
What are the key properties of 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate?
1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate has a molecular weight of 420.42 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 141403603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).