1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide

C13H20IN — CID 22770207

IUPAC1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide
SMILESC=Cc1ccc(CC)c[n+]1CCCC.[I-]
InChIInChI=1S/C13H20N.HI/c1-4-7-10-14-11-12(5-2)8-9-13(14)6-3;/h6,8-9,11H,3-5,7,10H2,1-2H3;1H/q+1;/p-1
InChIKeyXKBGBEKUJKRJQJ-UHFFFAOYSA-M
MW317.21 g/mol
LogP-0.02
Rot. Bonds5

About 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide

1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide (PubChem CID 22770207) has the molecular formula C13H20IN and a molecular weight of 317.21 g/mol. Its IUPAC name is 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide.

Molecular Properties

Compound Name1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide
PubChem CID22770207
Molecular FormulaC13H20IN
Molecular Weight317.21 g/mol
Exact Mass317.06
IUPAC Name1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide
SMILESC=Cc1ccc(CC)c[n+]1CCCC.[I-]
InChIInChI=1S/C13H20N.HI/c1-4-7-10-14-11-12(5-2)8-9-13(14)6-3;/h6,8-9,11H,3-5,7,10H2,1-2H3;1H/q+1;/p-1
InChIKeyXKBGBEKUJKRJQJ-UHFFFAOYSA-M
XLogP-0.02
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide?
The IUPAC name of 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide (CID 22770207) is 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide.
What is the SMILES notation for 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide?
The canonical SMILES for 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide is C=Cc1ccc(CC)c[n+]1CCCC.[I-].
What is the InChIKey of 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide?
The InChIKey is XKBGBEKUJKRJQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N.HI/c1-4-7-10-14-11-12(5-2)8-9-13(14)6-3;/h6,8-9,11H,3-5,7,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide?
1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide has a molecular weight of 317.21 g/mol, XLogP of -0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide is sourced from PubChem (CID 22770207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).