4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium

C14H25N5+2 — CID 101406732

IUPAC4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium
SMILESCCCCn1cc[n+](Cn2c[n+](CCCC)cn2)c1
InChIInChI=1S/C14H25N5/c1-3-5-7-16-9-10-18(12-16)14-19-13-17(11-15-19)8-6-4-2/h9-13H,3-8,14H2,1-2H3/q+2
InChIKeySFLXPVBKJMUUPK-UHFFFAOYSA-N
MW263.39 g/mol
LogP1.37
Rot. Bonds8

About 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium

4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium (PubChem CID 101406732) has the molecular formula C14H25N5+2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium
PubChem CID101406732
Molecular FormulaC14H25N5+2
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium
SMILESCCCCn1cc[n+](Cn2c[n+](CCCC)cn2)c1
InChIInChI=1S/C14H25N5/c1-3-5-7-16-9-10-18(12-16)14-19-13-17(11-15-19)8-6-4-2/h9-13H,3-8,14H2,1-2H3/q+2
InChIKeySFLXPVBKJMUUPK-UHFFFAOYSA-N
XLogP1.37
TPSA30.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium with MolForge

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Related Compounds

1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
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-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dioctylimidazol-1-ium bromide
CID 141246153

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
The IUPAC name of 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium (CID 101406732) is 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium is CCCCn1cc[n+](Cn2c[n+](CCCC)cn2)c1.
What is the InChIKey of 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
The InChIKey is SFLXPVBKJMUUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5/c1-3-5-7-16-9-10-18(12-16)14-19-13-17(11-15-19)8-6-4-2/h9-13H,3-8,14H2,1-2H3/q+2.
What are the key properties of 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium?
4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium has a molecular weight of 263.39 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[(3-butylimidazol-1-ium-1-yl)methyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 101406732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).