1-icosyl-3-methylimidazol-3-ium bromide

C24H47BrN2 — CID 141143655

IUPAC1-icosyl-3-methylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C24H47N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-22-25(2)24-26;/h22-24H,3-21H2,1-2H3;1H/q+1;/p-1
InChIKeyDAEMJIQYSLLPIJ-UHFFFAOYSA-M
MW443.56 g/mol
LogP4.36
Rot. Bonds19

About 1-icosyl-3-methylimidazol-3-ium bromide

1-icosyl-3-methylimidazol-3-ium bromide (PubChem CID 141143655) has the molecular formula C24H47BrN2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-icosyl-3-methylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-icosyl-3-methylimidazol-3-ium bromide
PubChem CID141143655
Molecular FormulaC24H47BrN2
Molecular Weight443.56 g/mol
Exact Mass442.29
IUPAC Name1-icosyl-3-methylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C24H47N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-22-25(2)24-26;/h22-24H,3-21H2,1-2H3;1H/q+1;/p-1
InChIKeyDAEMJIQYSLLPIJ-UHFFFAOYSA-M
XLogP4.36
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.36
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-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
CID 102360501
1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183

Frequently Asked Questions

What is the IUPAC name of 1-icosyl-3-methylimidazol-3-ium bromide?
The IUPAC name of 1-icosyl-3-methylimidazol-3-ium bromide (CID 141143655) is 1-icosyl-3-methylimidazol-3-ium bromide.
What is the SMILES notation for 1-icosyl-3-methylimidazol-3-ium bromide?
The canonical SMILES for 1-icosyl-3-methylimidazol-3-ium bromide is CCCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-icosyl-3-methylimidazol-3-ium bromide?
The InChIKey is DAEMJIQYSLLPIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H47N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-22-25(2)24-26;/h22-24H,3-21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-icosyl-3-methylimidazol-3-ium bromide?
1-icosyl-3-methylimidazol-3-ium bromide has a molecular weight of 443.56 g/mol, XLogP of 4.36, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosyl-3-methylimidazol-3-ium bromide is sourced from PubChem (CID 141143655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).