1-hexadecyl-1H-imidazol-1-ium bromide

C19H37BrN2 — CID 66717879

IUPAC1-hexadecyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C19H36N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-20-19-21;/h16,18-19H,2-15,17H2,1H3;1H
InChIKeyRDWCVZPDXIQZKV-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.87
Rot. Bonds15

About 1-hexadecyl-1H-imidazol-1-ium bromide

1-hexadecyl-1H-imidazol-1-ium bromide (PubChem CID 66717879) has the molecular formula C19H37BrN2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-hexadecyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-hexadecyl-1H-imidazol-1-ium bromide
PubChem CID66717879
Molecular FormulaC19H37BrN2
Molecular Weight373.42 g/mol
Exact Mass372.21
IUPAC Name1-hexadecyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C19H36N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-20-19-21;/h16,18-19H,2-15,17H2,1H3;1H
InChIKeyRDWCVZPDXIQZKV-UHFFFAOYSA-N
XLogP1.87
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Dodecyl-1-methyl-imidazolium bromide
CID 129744289
1-Hexadecyl-1-methylimidazol-1-ium
CID 9946027
1-dodecyl-1H-imidazol-1-ium chloride
CID 11737372
1-octyl-1H-imidazol-1-ium chloride
CID 15801194
1-decyl-1H-imidazol-1-ium
CID 17841393
1-Ethenyl-1-hexadecylimidazol-1-ium bromide
CID 18347771
1-Dodecyl-1-ethenylimidazol-1-ium bromide
CID 18347773
1-Methyl-1-tetradecylimidazol-1-ium chloride
CID 19779980
1-Methyl-1-tetradecylimidazol-1-ium
CID 19779981
1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride
CID 19880251
1-Decyl-1-dodecylimidazol-1-ium bromide
CID 20242955
1-pentyl-1H-imidazol-1-ium
CID 22342452

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1H-imidazol-1-ium bromide?
The IUPAC name of 1-hexadecyl-1H-imidazol-1-ium bromide (CID 66717879) is 1-hexadecyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-hexadecyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-hexadecyl-1H-imidazol-1-ium bromide is CCCCCCCCCCCCCCCC[NH+]1C=CN=C1.[Br-].
What is the InChIKey of 1-hexadecyl-1H-imidazol-1-ium bromide?
The InChIKey is RDWCVZPDXIQZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-20-19-21;/h16,18-19H,2-15,17H2,1H3;1H.
What are the key properties of 1-hexadecyl-1H-imidazol-1-ium bromide?
1-hexadecyl-1H-imidazol-1-ium bromide has a molecular weight of 373.42 g/mol, XLogP of 1.87, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 66717879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).