1,1-di(tetradecyl)imidazol-1-ium

C31H61N2+ — CID 69387044

IUPAC1,1-di(tetradecyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCC)C=CN=C1
InChIInChI=1S/C31H61N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-33(30-27-32-31-33)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,30-31H,3-26,28-29H2,1-2H3/q+1
InChIKeyVQOUMLINMLCWMP-UHFFFAOYSA-N
MW461.84 g/mol
LogP10.72
Rot. Bonds26

About 1,1-di(tetradecyl)imidazol-1-ium

1,1-di(tetradecyl)imidazol-1-ium (PubChem CID 69387044) has the molecular formula C31H61N2+ and a molecular weight of 461.84 g/mol. Its IUPAC name is 1,1-di(tetradecyl)imidazol-1-ium.

Molecular Properties

Compound Name1,1-di(tetradecyl)imidazol-1-ium
PubChem CID69387044
Molecular FormulaC31H61N2+
Molecular Weight461.84 g/mol
Exact Mass461.48
IUPAC Name1,1-di(tetradecyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCC)C=CN=C1
InChIInChI=1S/C31H61N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-33(30-27-32-31-33)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,30-31H,3-26,28-29H2,1-2H3/q+1
InChIKeyVQOUMLINMLCWMP-UHFFFAOYSA-N
XLogP10.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.84
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Hexyl-1-methyl-1h-imidazol-1-ium bromide
CID 67392062
1-Dodecyl-1-methyl-imidazolium bromide
CID 129744289
1-Butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium
CID 71432925
N,N-dioctadecylimidazolium iodide
CID 129844295
1-Hexadecyl-1-methylimidazol-1-ium
CID 9946027
1-Ethenyl-1-hexadecylimidazol-1-ium bromide
CID 18347771
1-Dodecyl-1-ethenylimidazol-1-ium bromide
CID 18347773
1,1-Dihexylimidazol-1-ium
CID 19358922
1-Methyl-1-tetradecylimidazol-1-ium chloride
CID 19779980
1-Methyl-1-tetradecylimidazol-1-ium
CID 19779981
1-Decyl-1-dodecylimidazol-1-ium bromide
CID 20242955
1-Ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide
CID 22365596

Frequently Asked Questions

What is the IUPAC name of 1,1-di(tetradecyl)imidazol-1-ium?
The IUPAC name of 1,1-di(tetradecyl)imidazol-1-ium (CID 69387044) is 1,1-di(tetradecyl)imidazol-1-ium.
What is the SMILES notation for 1,1-di(tetradecyl)imidazol-1-ium?
The canonical SMILES for 1,1-di(tetradecyl)imidazol-1-ium is CCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCC)C=CN=C1.
What is the InChIKey of 1,1-di(tetradecyl)imidazol-1-ium?
The InChIKey is VQOUMLINMLCWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-33(30-27-32-31-33)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,30-31H,3-26,28-29H2,1-2H3/q+1.
What are the key properties of 1,1-di(tetradecyl)imidazol-1-ium?
1,1-di(tetradecyl)imidazol-1-ium has a molecular weight of 461.84 g/mol, XLogP of 10.72, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(tetradecyl)imidazol-1-ium is sourced from PubChem (CID 69387044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).