1-butyl-2-ethyl-6-methylpyridin-1-ium

C12H20N+ — CID 23065774

IUPAC1-butyl-2-ethyl-6-methylpyridin-1-ium
SMILESCCCC[n+]1c(C)cccc1CC
InChIInChI=1S/C12H20N/c1-4-6-10-13-11(3)8-7-9-12(13)5-2/h7-9H,4-6,10H2,1-3H3/q+1
InChIKeyDRRUKZGOEVGCED-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.65
Rot. Bonds4

About 1-butyl-2-ethyl-6-methylpyridin-1-ium

1-butyl-2-ethyl-6-methylpyridin-1-ium (PubChem CID 23065774) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-butyl-2-ethyl-6-methylpyridin-1-ium.

Molecular Properties

Compound Name1-butyl-2-ethyl-6-methylpyridin-1-ium
PubChem CID23065774
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name1-butyl-2-ethyl-6-methylpyridin-1-ium
SMILESCCCC[n+]1c(C)cccc1CC
InChIInChI=1S/C12H20N/c1-4-6-10-13-11(3)8-7-9-12(13)5-2/h7-9H,4-6,10H2,1-3H3/q+1
InChIKeyDRRUKZGOEVGCED-UHFFFAOYSA-N
XLogP2.65
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethyl-6-methylpyridin-1-ium?
The IUPAC name of 1-butyl-2-ethyl-6-methylpyridin-1-ium (CID 23065774) is 1-butyl-2-ethyl-6-methylpyridin-1-ium.
What is the SMILES notation for 1-butyl-2-ethyl-6-methylpyridin-1-ium?
The canonical SMILES for 1-butyl-2-ethyl-6-methylpyridin-1-ium is CCCC[n+]1c(C)cccc1CC.
What is the InChIKey of 1-butyl-2-ethyl-6-methylpyridin-1-ium?
The InChIKey is DRRUKZGOEVGCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-4-6-10-13-11(3)8-7-9-12(13)5-2/h7-9H,4-6,10H2,1-3H3/q+1.
What are the key properties of 1-butyl-2-ethyl-6-methylpyridin-1-ium?
1-butyl-2-ethyl-6-methylpyridin-1-ium has a molecular weight of 178.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethyl-6-methylpyridin-1-ium is sourced from PubChem (CID 23065774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).