1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide

C13H12F13IN2 — CID 87280069

IUPAC1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide
SMILESC[n+]1ccn(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[I-]
InChIInChI=1S/C13H12F13N2.HI/c1-27-5-6-28(7-27)4-2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h5-7H,2-4H2,1H3;1H/q+1;/p-1
InChIKeyMBPGINQXAAYMKK-UHFFFAOYSA-M
MW570.13 g/mol
LogP1.84
Rot. Bonds8

About 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide

1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide (PubChem CID 87280069) has the molecular formula C13H12F13IN2 and a molecular weight of 570.13 g/mol. Its IUPAC name is 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide.

Molecular Properties

Compound Name1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide
PubChem CID87280069
Molecular FormulaC13H12F13IN2
Molecular Weight570.13 g/mol
Exact Mass569.98
IUPAC Name1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide
SMILESC[n+]1ccn(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[I-]
InChIInChI=1S/C13H12F13N2.HI/c1-27-5-6-28(7-27)4-2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h5-7H,2-4H2,1H3;1H/q+1;/p-1
InChIKeyMBPGINQXAAYMKK-UHFFFAOYSA-M
XLogP1.84
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.13
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium
CID 87213258
1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium
CID 102032954
1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium
CID 102097482
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium
CID 102325707
1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate
CID 46191761
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide
CID 87164260
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate
CID 11187159

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide?
The IUPAC name of 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide (CID 87280069) is 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide.
What is the SMILES notation for 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide?
The canonical SMILES for 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide is C[n+]1ccn(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[I-].
What is the InChIKey of 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide?
The InChIKey is MBPGINQXAAYMKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F13N2.HI/c1-27-5-6-28(7-27)4-2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h5-7H,2-4H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide?
1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide has a molecular weight of 570.13 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide is sourced from PubChem (CID 87280069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).