1-butyl-2-ethenylpyridin-1-ium chloride

C11H16ClN — CID 70255024

IUPAC1-butyl-2-ethenylpyridin-1-ium chloride
SMILESC=Cc1cccc[n+]1CCCC.[Cl-]
InChIInChI=1S/C11H16N.ClH/c1-3-5-9-12-10-7-6-8-11(12)4-2;/h4,6-8,10H,2-3,5,9H2,1H3;1H/q+1;/p-1
InChIKeyRVMKQWIDKHENFG-UHFFFAOYSA-M
MW197.71 g/mol
LogP-0.58
Rot. Bonds4

About 1-butyl-2-ethenylpyridin-1-ium chloride

1-butyl-2-ethenylpyridin-1-ium chloride (PubChem CID 70255024) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is 1-butyl-2-ethenylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-butyl-2-ethenylpyridin-1-ium chloride
PubChem CID70255024
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name1-butyl-2-ethenylpyridin-1-ium chloride
SMILESC=Cc1cccc[n+]1CCCC.[Cl-]
InChIInChI=1S/C11H16N.ClH/c1-3-5-9-12-10-7-6-8-11(12)4-2;/h4,6-8,10H,2-3,5,9H2,1H3;1H/q+1;/p-1
InChIKeyRVMKQWIDKHENFG-UHFFFAOYSA-M
XLogP-0.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-ethenylpyridin-1-ium bromide
CID 23440086
1-butyl-2-ethenylpyridin-1-ium;methanol;iodide
CID 70476767
1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
CID 174628821
2-ethenyl-1-prop-2-enylpyridin-1-ium chloride
CID 67067148
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane
CID 58100795
4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 18964366
1-butyl-2-methylpyridin-1-ium
CID 13240378
1-butyl-2-chloropyridin-1-ium
CID 139697433
2-bromo-1-butylpyridin-1-ium
CID 139697459
1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide
CID 22770207
2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium
CID 100917341

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethenylpyridin-1-ium chloride?
The IUPAC name of 1-butyl-2-ethenylpyridin-1-ium chloride (CID 70255024) is 1-butyl-2-ethenylpyridin-1-ium chloride.
What is the SMILES notation for 1-butyl-2-ethenylpyridin-1-ium chloride?
The canonical SMILES for 1-butyl-2-ethenylpyridin-1-ium chloride is C=Cc1cccc[n+]1CCCC.[Cl-].
What is the InChIKey of 1-butyl-2-ethenylpyridin-1-ium chloride?
The InChIKey is RVMKQWIDKHENFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N.ClH/c1-3-5-9-12-10-7-6-8-11(12)4-2;/h4,6-8,10H,2-3,5,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-2-ethenylpyridin-1-ium chloride?
1-butyl-2-ethenylpyridin-1-ium chloride has a molecular weight of 197.71 g/mol, XLogP of -0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethenylpyridin-1-ium chloride is sourced from PubChem (CID 70255024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).