1-docosyl-3-octadecylimidazol-1-ium

C43H85N2+ — CID 102417147

IUPAC1-docosyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C43H85N2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-45-42-41-44(43-45)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h41-43H,3-40H2,1-2H3/q+1
InChIKeyOXKWVFDQJOEJMS-UHFFFAOYSA-N
MW630.17 g/mol
LogP14.86
Rot. Bonds38

About 1-docosyl-3-octadecylimidazol-1-ium

1-docosyl-3-octadecylimidazol-1-ium (PubChem CID 102417147) has the molecular formula C43H85N2+ and a molecular weight of 630.17 g/mol. Its IUPAC name is 1-docosyl-3-octadecylimidazol-1-ium.

Molecular Properties

Compound Name1-docosyl-3-octadecylimidazol-1-ium
PubChem CID102417147
Molecular FormulaC43H85N2+
Molecular Weight630.17 g/mol
Exact Mass629.67
IUPAC Name1-docosyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C43H85N2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-45-42-41-44(43-45)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h41-43H,3-40H2,1-2H3/q+1
InChIKeyOXKWVFDQJOEJMS-UHFFFAOYSA-N
XLogP14.86
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.17
LogP ≤ 514.86
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-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-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373
bis(1,3-didodecylimidazol-1-ium) diiodide
CID 139144498

Frequently Asked Questions

What is the IUPAC name of 1-docosyl-3-octadecylimidazol-1-ium?
The IUPAC name of 1-docosyl-3-octadecylimidazol-1-ium (CID 102417147) is 1-docosyl-3-octadecylimidazol-1-ium.
What is the SMILES notation for 1-docosyl-3-octadecylimidazol-1-ium?
The canonical SMILES for 1-docosyl-3-octadecylimidazol-1-ium is CCCCCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-docosyl-3-octadecylimidazol-1-ium?
The InChIKey is OXKWVFDQJOEJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85N2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-45-42-41-44(43-45)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h41-43H,3-40H2,1-2H3/q+1.
What are the key properties of 1-docosyl-3-octadecylimidazol-1-ium?
1-docosyl-3-octadecylimidazol-1-ium has a molecular weight of 630.17 g/mol, XLogP of 14.86, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docosyl-3-octadecylimidazol-1-ium is sourced from PubChem (CID 102417147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).