1-butyl-3-octylimidazol-3-ium bromide

C15H29BrN2 — CID 138617343

IUPAC1-butyl-3-octylimidazol-3-ium bromide
SMILESCCCCCCCC[n+]1ccn(CCCC)c1.[Br-]
InChIInChI=1S/C15H29N2.BrH/c1-3-5-7-8-9-10-12-17-14-13-16(15-17)11-6-4-2;/h13-15H,3-12H2,1-2H3;1H/q+1;/p-1
InChIKeyUJRLRAJVSYRUGM-UHFFFAOYSA-M
MW317.32 g/mol
LogP0.94
Rot. Bonds10

About 1-butyl-3-octylimidazol-3-ium bromide

1-butyl-3-octylimidazol-3-ium bromide (PubChem CID 138617343) has the molecular formula C15H29BrN2 and a molecular weight of 317.32 g/mol. Its IUPAC name is 1-butyl-3-octylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-butyl-3-octylimidazol-3-ium bromide
PubChem CID138617343
Molecular FormulaC15H29BrN2
Molecular Weight317.32 g/mol
Exact Mass316.15
IUPAC Name1-butyl-3-octylimidazol-3-ium bromide
SMILESCCCCCCCC[n+]1ccn(CCCC)c1.[Br-]
InChIInChI=1S/C15H29N2.BrH/c1-3-5-7-8-9-10-12-17-14-13-16(15-17)11-6-4-2;/h13-15H,3-12H2,1-2H3;1H/q+1;/p-1
InChIKeyUJRLRAJVSYRUGM-UHFFFAOYSA-M
XLogP0.94
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.94
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-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1,3-dioctylimidazol-1-ium bromide
CID 141246153
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-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
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-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-octylimidazol-3-ium bromide?
The IUPAC name of 1-butyl-3-octylimidazol-3-ium bromide (CID 138617343) is 1-butyl-3-octylimidazol-3-ium bromide.
What is the SMILES notation for 1-butyl-3-octylimidazol-3-ium bromide?
The canonical SMILES for 1-butyl-3-octylimidazol-3-ium bromide is CCCCCCCC[n+]1ccn(CCCC)c1.[Br-].
What is the InChIKey of 1-butyl-3-octylimidazol-3-ium bromide?
The InChIKey is UJRLRAJVSYRUGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H29N2.BrH/c1-3-5-7-8-9-10-12-17-14-13-16(15-17)11-6-4-2;/h13-15H,3-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-octylimidazol-3-ium bromide?
1-butyl-3-octylimidazol-3-ium bromide has a molecular weight of 317.32 g/mol, XLogP of 0.94, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-octylimidazol-3-ium bromide is sourced from PubChem (CID 138617343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).