1,2-didodecyl-1-methylimidazol-1-ium

C28H55N2+ — CID 23092164

IUPAC1,2-didodecyl-1-methylimidazol-1-ium
SMILESCCCCCCCCCCCCC1=NC=C[N+]1(C)CCCCCCCCCCCC
InChIInChI=1S/C28H55N2/c1-4-6-8-10-12-14-16-18-20-22-24-28-29-25-27-30(28,3)26-23-21-19-17-15-13-11-9-7-5-2/h25,27H,4-24,26H2,1-3H3/q+1
InChIKeyXCERADKCEKLJQV-UHFFFAOYSA-N
MW419.76 g/mol
LogP9.55
Rot. Bonds22

About 1,2-didodecyl-1-methylimidazol-1-ium

1,2-didodecyl-1-methylimidazol-1-ium (PubChem CID 23092164) has the molecular formula C28H55N2+ and a molecular weight of 419.76 g/mol. Its IUPAC name is 1,2-didodecyl-1-methylimidazol-1-ium.

Molecular Properties

Compound Name1,2-didodecyl-1-methylimidazol-1-ium
PubChem CID23092164
Molecular FormulaC28H55N2+
Molecular Weight419.76 g/mol
Exact Mass419.44
IUPAC Name1,2-didodecyl-1-methylimidazol-1-ium
SMILESCCCCCCCCCCCCC1=NC=C[N+]1(C)CCCCCCCCCCCC
InChIInChI=1S/C28H55N2/c1-4-6-8-10-12-14-16-18-20-22-24-28-29-25-27-30(28,3)26-23-21-19-17-15-13-11-9-7-5-2/h25,27H,4-24,26H2,1-3H3/q+1
InChIKeyXCERADKCEKLJQV-UHFFFAOYSA-N
XLogP9.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 59.55
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

N,N-dioctadecylimidazolium iodide
CID 129844295
1-Hexadecyl-1-methylimidazol-1-ium
CID 9946027
1-Ethenyl-1-hexadecylimidazol-1-ium bromide
CID 18347771
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
1,1-Didodecylimidazol-1-ium
CID 22607011
1,2-Didodecyl-1-ethylimidazol-1-ium chloride
CID 23092161
1,2-Didodecyl-1-ethylimidazol-1-ium
CID 23092162
1,2-Didodecyl-1-methylimidazol-1-ium chloride
CID 23092163
1-Ethenyl-2-undecyl-4,5-dihydroimidazole
CID 23287321
2-Hexyl-1,1-dimethylimidazol-1-ium iodide
CID 66987737

Frequently Asked Questions

What is the IUPAC name of 1,2-didodecyl-1-methylimidazol-1-ium?
The IUPAC name of 1,2-didodecyl-1-methylimidazol-1-ium (CID 23092164) is 1,2-didodecyl-1-methylimidazol-1-ium.
What is the SMILES notation for 1,2-didodecyl-1-methylimidazol-1-ium?
The canonical SMILES for 1,2-didodecyl-1-methylimidazol-1-ium is CCCCCCCCCCCCC1=NC=C[N+]1(C)CCCCCCCCCCCC.
What is the InChIKey of 1,2-didodecyl-1-methylimidazol-1-ium?
The InChIKey is XCERADKCEKLJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N2/c1-4-6-8-10-12-14-16-18-20-22-24-28-29-25-27-30(28,3)26-23-21-19-17-15-13-11-9-7-5-2/h25,27H,4-24,26H2,1-3H3/q+1.
What are the key properties of 1,2-didodecyl-1-methylimidazol-1-ium?
1,2-didodecyl-1-methylimidazol-1-ium has a molecular weight of 419.76 g/mol, XLogP of 9.55, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-didodecyl-1-methylimidazol-1-ium is sourced from PubChem (CID 23092164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).