1-butyl-3-nonadecylimidazol-3-ium

C26H51N2+ — CID 87809769

IUPAC1-butyl-3-nonadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1
InChIInChI=1S/C26H51N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-25-24-27(26-28)22-6-4-2/h24-26H,3-23H2,1-2H3/q+1
InChIKeyJAIUWIOHQQNHSB-UHFFFAOYSA-N
MW391.71 g/mol
LogP8.23
Rot. Bonds21

About 1-butyl-3-nonadecylimidazol-3-ium

1-butyl-3-nonadecylimidazol-3-ium (PubChem CID 87809769) has the molecular formula C26H51N2+ and a molecular weight of 391.71 g/mol. Its IUPAC name is 1-butyl-3-nonadecylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-nonadecylimidazol-3-ium
PubChem CID87809769
Molecular FormulaC26H51N2+
Molecular Weight391.71 g/mol
Exact Mass391.40
IUPAC Name1-butyl-3-nonadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1
InChIInChI=1S/C26H51N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-25-24-27(26-28)22-6-4-2/h24-26H,3-23H2,1-2H3/q+1
InChIKeyJAIUWIOHQQNHSB-UHFFFAOYSA-N
XLogP8.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 58.23
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-octylimidazol-3-ium bromide
CID 138617343
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
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 bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-nonadecylimidazol-3-ium?
The IUPAC name of 1-butyl-3-nonadecylimidazol-3-ium (CID 87809769) is 1-butyl-3-nonadecylimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-nonadecylimidazol-3-ium?
The canonical SMILES for 1-butyl-3-nonadecylimidazol-3-ium is CCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1.
What is the InChIKey of 1-butyl-3-nonadecylimidazol-3-ium?
The InChIKey is JAIUWIOHQQNHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-25-24-27(26-28)22-6-4-2/h24-26H,3-23H2,1-2H3/q+1.
What are the key properties of 1-butyl-3-nonadecylimidazol-3-ium?
1-butyl-3-nonadecylimidazol-3-ium has a molecular weight of 391.71 g/mol, XLogP of 8.23, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-nonadecylimidazol-3-ium is sourced from PubChem (CID 87809769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).