1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium

C12H10F13N2+ — CID 87287947

IUPAC1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+]1(C)C=CN=C1
InChIInChI=1S/C12H10F13N2/c1-6(13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)27(2)4-3-26-5-27/h3-6H,1-2H3/q+1
InChIKeyOMKYDBJHLAJZLF-UHFFFAOYSA-N
MW429.20 g/mol
LogP5.07
Rot. Bonds7

About 1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium

1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium (PubChem CID 87287947) has the molecular formula C12H10F13N2+ and a molecular weight of 429.20 g/mol. Its IUPAC name is 1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium
PubChem CID87287947
Molecular FormulaC12H10F13N2+
Molecular Weight429.20 g/mol
Exact Mass429.06
IUPAC Name1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+]1(C)C=CN=C1
InChIInChI=1S/C12H10F13N2/c1-6(13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)27(2)4-3-26-5-27/h3-6H,1-2H3/q+1
InChIKeyOMKYDBJHLAJZLF-UHFFFAOYSA-N
XLogP5.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.20
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium?
The IUPAC name of 1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium (CID 87287947) is 1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+]1(C)C=CN=C1.
What is the InChIKey of 1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium?
The InChIKey is OMKYDBJHLAJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F13N2/c1-6(13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)27(2)4-3-26-5-27/h3-6H,1-2H3/q+1.
What are the key properties of 1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium?
1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium has a molecular weight of 429.20 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium is sourced from PubChem (CID 87287947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).