3-butyl-1-prop-2-enylpyridin-1-ium chloride

C12H18ClN — CID 138756865

IUPAC3-butyl-1-prop-2-enylpyridin-1-ium chloride
SMILESC=CC[n+]1cccc(CCCC)c1.[Cl-]
InChIInChI=1S/C12H18N.ClH/c1-3-5-7-12-8-6-10-13(11-12)9-4-2;/h4,6,8,10-11H,2-3,5,7,9H2,1H3;1H/q+1;/p-1
InChIKeyMLYXWKXBVOYLLY-UHFFFAOYSA-M
MW211.74 g/mol
LogP-0.49
Rot. Bonds5

About 3-butyl-1-prop-2-enylpyridin-1-ium chloride

3-butyl-1-prop-2-enylpyridin-1-ium chloride (PubChem CID 138756865) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 3-butyl-1-prop-2-enylpyridin-1-ium chloride.

Molecular Properties

Compound Name3-butyl-1-prop-2-enylpyridin-1-ium chloride
PubChem CID138756865
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name3-butyl-1-prop-2-enylpyridin-1-ium chloride
SMILESC=CC[n+]1cccc(CCCC)c1.[Cl-]
InChIInChI=1S/C12H18N.ClH/c1-3-5-7-12-8-6-10-13(11-12)9-4-2;/h4,6,8,10-11H,2-3,5,7,9H2,1H3;1H/q+1;/p-1
InChIKeyMLYXWKXBVOYLLY-UHFFFAOYSA-M
XLogP-0.49
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-prop-2-enylpyridin-1-ium
CID 138756866
3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-ethylpyridin-1-ium cyanide
CID 171570730
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
1-ethyl-3-hexylpyridin-1-ium
CID 69392569
1-butyl-3-pentylpyridin-1-ium
CID 11845919
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-prop-2-enylpyridin-1-ium chloride?
The IUPAC name of 3-butyl-1-prop-2-enylpyridin-1-ium chloride (CID 138756865) is 3-butyl-1-prop-2-enylpyridin-1-ium chloride.
What is the SMILES notation for 3-butyl-1-prop-2-enylpyridin-1-ium chloride?
The canonical SMILES for 3-butyl-1-prop-2-enylpyridin-1-ium chloride is C=CC[n+]1cccc(CCCC)c1.[Cl-].
What is the InChIKey of 3-butyl-1-prop-2-enylpyridin-1-ium chloride?
The InChIKey is MLYXWKXBVOYLLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N.ClH/c1-3-5-7-12-8-6-10-13(11-12)9-4-2;/h4,6,8,10-11H,2-3,5,7,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-butyl-1-prop-2-enylpyridin-1-ium chloride?
3-butyl-1-prop-2-enylpyridin-1-ium chloride has a molecular weight of 211.74 g/mol, XLogP of -0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-prop-2-enylpyridin-1-ium chloride is sourced from PubChem (CID 138756865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).