2-pentylimidazol-2-ylium

C8H13N2+ — CID 57215941

IUPAC2-pentylimidazol-2-ylium
SMILESCCCCC[C+]1N=CC=N1
InChIInChI=1S/C8H13N2/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3/q+1
InChIKeySXUJUPSOUQNGLW-UHFFFAOYSA-N
MW137.21 g/mol
LogP2.21
Rot. Bonds4

About 2-pentylimidazol-2-ylium

2-pentylimidazol-2-ylium (PubChem CID 57215941) has the molecular formula C8H13N2+ and a molecular weight of 137.21 g/mol. Its IUPAC name is 2-pentylimidazol-2-ylium.

Molecular Properties

Compound Name2-pentylimidazol-2-ylium
PubChem CID57215941
Molecular FormulaC8H13N2+
Molecular Weight137.21 g/mol
Exact Mass137.11
IUPAC Name2-pentylimidazol-2-ylium
SMILESCCCCC[C+]1N=CC=N1
InChIInChI=1S/C8H13N2/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3/q+1
InChIKeySXUJUPSOUQNGLW-UHFFFAOYSA-N
XLogP2.21
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentylimidazol-2-ylium?
The IUPAC name of 2-pentylimidazol-2-ylium (CID 57215941) is 2-pentylimidazol-2-ylium.
What is the SMILES notation for 2-pentylimidazol-2-ylium?
The canonical SMILES for 2-pentylimidazol-2-ylium is CCCCC[C+]1N=CC=N1.
What is the InChIKey of 2-pentylimidazol-2-ylium?
The InChIKey is SXUJUPSOUQNGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3/q+1.
What are the key properties of 2-pentylimidazol-2-ylium?
2-pentylimidazol-2-ylium has a molecular weight of 137.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylimidazol-2-ylium is sourced from PubChem (CID 57215941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).