4-pentan-3-yl-1-prop-2-enylpyridin-1-ium

C13H20N+ — CID 9114718

IUPAC4-pentan-3-yl-1-prop-2-enylpyridin-1-ium
SMILESC=CC[n+]1ccc(C(CC)CC)cc1
InChIInChI=1S/C13H20N/c1-4-9-14-10-7-13(8-11-14)12(5-2)6-3/h4,7-8,10-12H,1,5-6,9H2,2-3H3/q+1
InChIKeyIYEOUEXZSDRUDX-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.06
Rot. Bonds5

About 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium

4-pentan-3-yl-1-prop-2-enylpyridin-1-ium (PubChem CID 9114718) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium.

Molecular Properties

Compound Name4-pentan-3-yl-1-prop-2-enylpyridin-1-ium
PubChem CID9114718
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name4-pentan-3-yl-1-prop-2-enylpyridin-1-ium
SMILESC=CC[n+]1ccc(C(CC)CC)cc1
InChIInChI=1S/C13H20N/c1-4-9-14-10-7-13(8-11-14)12(5-2)6-3/h4,7-8,10-12H,1,5-6,9H2,2-3H3/q+1
InChIKeyIYEOUEXZSDRUDX-UHFFFAOYSA-N
XLogP3.06
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium?
The IUPAC name of 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium (CID 9114718) is 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium.
What is the SMILES notation for 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium?
The canonical SMILES for 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium is C=CC[n+]1ccc(C(CC)CC)cc1.
What is the InChIKey of 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium?
The InChIKey is IYEOUEXZSDRUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N/c1-4-9-14-10-7-13(8-11-14)12(5-2)6-3/h4,7-8,10-12H,1,5-6,9H2,2-3H3/q+1.
What are the key properties of 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium?
4-pentan-3-yl-1-prop-2-enylpyridin-1-ium has a molecular weight of 190.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-3-yl-1-prop-2-enylpyridin-1-ium is sourced from PubChem (CID 9114718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).