1-butyl-2-ethenylpyridin-1-ium;methanol;iodide

C12H20INO — CID 70476767

IUPAC1-butyl-2-ethenylpyridin-1-ium;methanol;iodide
SMILESC=Cc1cccc[n+]1CCCC.CO.[I-]
InChIInChI=1S/C11H16N.CH4O.HI/c1-3-5-9-12-10-7-6-8-11(12)4-2;1-2;/h4,6-8,10H,2-3,5,9H2,1H3;2H,1H3;1H/q+1;;/p-1
InChIKeyICWKUHRSDXINAN-UHFFFAOYSA-M
MW321.20 g/mol
LogP-0.97
Rot. Bonds4

About 1-butyl-2-ethenylpyridin-1-ium;methanol;iodide

1-butyl-2-ethenylpyridin-1-ium;methanol;iodide (PubChem CID 70476767) has the molecular formula C12H20INO and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-butyl-2-ethenylpyridin-1-ium;methanol;iodide.

Molecular Properties

Compound Name1-butyl-2-ethenylpyridin-1-ium;methanol;iodide
PubChem CID70476767
Molecular FormulaC12H20INO
Molecular Weight321.20 g/mol
Exact Mass321.06
IUPAC Name1-butyl-2-ethenylpyridin-1-ium;methanol;iodide
SMILESC=Cc1cccc[n+]1CCCC.CO.[I-]
InChIInChI=1S/C11H16N.CH4O.HI/c1-3-5-9-12-10-7-6-8-11(12)4-2;1-2;/h4,6-8,10H,2-3,5,9H2,1H3;2H,1H3;1H/q+1;;/p-1
InChIKeyICWKUHRSDXINAN-UHFFFAOYSA-M
XLogP-0.97
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethenylpyridin-1-ium;methanol;iodide?
The IUPAC name of 1-butyl-2-ethenylpyridin-1-ium;methanol;iodide (CID 70476767) is 1-butyl-2-ethenylpyridin-1-ium;methanol;iodide.
What is the SMILES notation for 1-butyl-2-ethenylpyridin-1-ium;methanol;iodide?
The canonical SMILES for 1-butyl-2-ethenylpyridin-1-ium;methanol;iodide is C=Cc1cccc[n+]1CCCC.CO.[I-].
What is the InChIKey of 1-butyl-2-ethenylpyridin-1-ium;methanol;iodide?
The InChIKey is ICWKUHRSDXINAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N.CH4O.HI/c1-3-5-9-12-10-7-6-8-11(12)4-2;1-2;/h4,6-8,10H,2-3,5,9H2,1H3;2H,1H3;1H/q+1;;/p-1.
What are the key properties of 1-butyl-2-ethenylpyridin-1-ium;methanol;iodide?
1-butyl-2-ethenylpyridin-1-ium;methanol;iodide has a molecular weight of 321.20 g/mol, XLogP of -0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethenylpyridin-1-ium;methanol;iodide is sourced from PubChem (CID 70476767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).