1,3-dioctylimidazol-1-ium bromide

C19H37BrN2 — CID 141246153

IUPAC1,3-dioctylimidazol-1-ium bromide
SMILESCCCCCCCCn1cc[n+](CCCCCCCC)c1.[Br-]
InChIInChI=1S/C19H37N2.BrH/c1-3-5-7-9-11-13-15-20-17-18-21(19-20)16-14-12-10-8-6-4-2;/h17-19H,3-16H2,1-2H3;1H/q+1;/p-1
InChIKeyUYGMINMYTAFTAE-UHFFFAOYSA-M
MW373.42 g/mol
LogP2.50
Rot. Bonds14

About 1,3-dioctylimidazol-1-ium bromide

1,3-dioctylimidazol-1-ium bromide (PubChem CID 141246153) has the molecular formula C19H37BrN2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1,3-dioctylimidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-dioctylimidazol-1-ium bromide
PubChem CID141246153
Molecular FormulaC19H37BrN2
Molecular Weight373.42 g/mol
Exact Mass372.21
IUPAC Name1,3-dioctylimidazol-1-ium bromide
SMILESCCCCCCCCn1cc[n+](CCCCCCCC)c1.[Br-]
InChIInChI=1S/C19H37N2.BrH/c1-3-5-7-9-11-13-15-20-17-18-21(19-20)16-14-12-10-8-6-4-2;/h17-19H,3-16H2,1-2H3;1H/q+1;/p-1
InChIKeyUYGMINMYTAFTAE-UHFFFAOYSA-M
XLogP2.50
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.50
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-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343

Frequently Asked Questions

What is the IUPAC name of 1,3-dioctylimidazol-1-ium bromide?
The IUPAC name of 1,3-dioctylimidazol-1-ium bromide (CID 141246153) is 1,3-dioctylimidazol-1-ium bromide.
What is the SMILES notation for 1,3-dioctylimidazol-1-ium bromide?
The canonical SMILES for 1,3-dioctylimidazol-1-ium bromide is CCCCCCCCn1cc[n+](CCCCCCCC)c1.[Br-].
What is the InChIKey of 1,3-dioctylimidazol-1-ium bromide?
The InChIKey is UYGMINMYTAFTAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H37N2.BrH/c1-3-5-7-9-11-13-15-20-17-18-21(19-20)16-14-12-10-8-6-4-2;/h17-19H,3-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dioctylimidazol-1-ium bromide?
1,3-dioctylimidazol-1-ium bromide has a molecular weight of 373.42 g/mol, XLogP of 2.50, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioctylimidazol-1-ium bromide is sourced from PubChem (CID 141246153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).