1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium

C28H55N2+ — CID 87808430

IUPAC1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCC(C)C)c1
InChIInChI=1S/C28H55N2/c1-4-5-6-7-8-9-11-14-17-20-23-29-25-26-30(27-29)24-21-18-15-12-10-13-16-19-22-28(2)3/h25-28H,4-24H2,1-3H3/q+1
InChIKeyZZFIJHSPXYRTJO-UHFFFAOYSA-N
MW419.76 g/mol
LogP8.86
Rot. Bonds22

About 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium

1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium (PubChem CID 87808430) has the molecular formula C28H55N2+ and a molecular weight of 419.76 g/mol. Its IUPAC name is 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium.

Molecular Properties

Compound Name1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium
PubChem CID87808430
Molecular FormulaC28H55N2+
Molecular Weight419.76 g/mol
Exact Mass419.44
IUPAC Name1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCC(C)C)c1
InChIInChI=1S/C28H55N2/c1-4-5-6-7-8-9-11-14-17-20-23-29-25-26-30(27-29)24-21-18-15-12-10-13-16-19-22-28(2)3/h25-28H,4-24H2,1-3H3/q+1
InChIKeyZZFIJHSPXYRTJO-UHFFFAOYSA-N
XLogP8.86
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 58.86
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_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-methylheptyl)-3-pentadecylimidazol-1-ium
CID 87806501
1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
CID 87805306
1,3-bis(6-methylheptyl)imidazol-1-ium
CID 87129414
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium?
The IUPAC name of 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium (CID 87808430) is 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium.
What is the SMILES notation for 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium?
The canonical SMILES for 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium is CCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCC(C)C)c1.
What is the InChIKey of 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium?
The InChIKey is ZZFIJHSPXYRTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N2/c1-4-5-6-7-8-9-11-14-17-20-23-29-25-26-30(27-29)24-21-18-15-12-10-13-16-19-22-28(2)3/h25-28H,4-24H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium?
1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium has a molecular weight of 419.76 g/mol, XLogP of 8.86, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium is sourced from PubChem (CID 87808430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).