1-ethenyl-1-hexadecylimidazol-1-ium bromide

C21H39BrN2 — CID 18347771

IUPAC1-ethenyl-1-hexadecylimidazol-1-ium bromide
SMILESC=C[N+]1(CCCCCCCCCCCCCCCC)C=CN=C1.[Br-]
InChIInChI=1S/C21H39N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(4-2)20-18-22-21-23;/h4,18,20-21H,2-3,5-17,19H2,1H3;1H/q+1;/p-1
InChIKeySTMOASWXKKNJJN-UHFFFAOYSA-M
MW399.46 g/mol
LogP3.95
Rot. Bonds16

About 1-ethenyl-1-hexadecylimidazol-1-ium bromide

1-ethenyl-1-hexadecylimidazol-1-ium bromide (PubChem CID 18347771) has the molecular formula C21H39BrN2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-ethenyl-1-hexadecylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-ethenyl-1-hexadecylimidazol-1-ium bromide
PubChem CID18347771
Molecular FormulaC21H39BrN2
Molecular Weight399.46 g/mol
Exact Mass398.23
IUPAC Name1-ethenyl-1-hexadecylimidazol-1-ium bromide
SMILESC=C[N+]1(CCCCCCCCCCCCCCCC)C=CN=C1.[Br-]
InChIInChI=1S/C21H39N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(4-2)20-18-22-21-23;/h4,18,20-21H,2-3,5-17,19H2,1H3;1H/q+1;/p-1
InChIKeySTMOASWXKKNJJN-UHFFFAOYSA-M
XLogP3.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.95
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
N,N-dioctadecylimidazolium iodide
CID 129844295
1-Hexadecyl-1-methylimidazol-1-ium
CID 9946027
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
1-Ethenyl-3-hexadecyl-4,5-dihydroimidazol-3-ium bromide
CID 22365599
1,1-Didodecylimidazol-1-ium
CID 22607011

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-1-hexadecylimidazol-1-ium bromide?
The IUPAC name of 1-ethenyl-1-hexadecylimidazol-1-ium bromide (CID 18347771) is 1-ethenyl-1-hexadecylimidazol-1-ium bromide.
What is the SMILES notation for 1-ethenyl-1-hexadecylimidazol-1-ium bromide?
The canonical SMILES for 1-ethenyl-1-hexadecylimidazol-1-ium bromide is C=C[N+]1(CCCCCCCCCCCCCCCC)C=CN=C1.[Br-].
What is the InChIKey of 1-ethenyl-1-hexadecylimidazol-1-ium bromide?
The InChIKey is STMOASWXKKNJJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H39N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(4-2)20-18-22-21-23;/h4,18,20-21H,2-3,5-17,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethenyl-1-hexadecylimidazol-1-ium bromide?
1-ethenyl-1-hexadecylimidazol-1-ium bromide has a molecular weight of 399.46 g/mol, XLogP of 3.95, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-hexadecylimidazol-1-ium bromide is sourced from PubChem (CID 18347771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).