4-propan-2-yl-1-propylpyridin-1-ium

C11H18N+ — CID 69410070

IUPAC4-propan-2-yl-1-propylpyridin-1-ium
SMILESCCC[n+]1ccc(C(C)C)cc1
InChIInChI=1S/C11H18N/c1-4-7-12-8-5-11(6-9-12)10(2)3/h5-6,8-10H,4,7H2,1-3H3/q+1
InChIKeyODSUSFXJIMACMD-UHFFFAOYSA-N
MW164.27 g/mol
LogP2.51
Rot. Bonds3

About 4-propan-2-yl-1-propylpyridin-1-ium

4-propan-2-yl-1-propylpyridin-1-ium (PubChem CID 69410070) has the molecular formula C11H18N+ and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-propan-2-yl-1-propylpyridin-1-ium.

Molecular Properties

Compound Name4-propan-2-yl-1-propylpyridin-1-ium
PubChem CID69410070
Molecular FormulaC11H18N+
Molecular Weight164.27 g/mol
Exact Mass164.14
IUPAC Name4-propan-2-yl-1-propylpyridin-1-ium
SMILESCCC[n+]1ccc(C(C)C)cc1
InChIInChI=1S/C11H18N/c1-4-7-12-8-5-11(6-9-12)10(2)3/h5-6,8-10H,4,7H2,1-3H3/q+1
InChIKeyODSUSFXJIMACMD-UHFFFAOYSA-N
XLogP2.51
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.51
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 4-propan-2-yl-1-propylpyridin-1-ium?
The IUPAC name of 4-propan-2-yl-1-propylpyridin-1-ium (CID 69410070) is 4-propan-2-yl-1-propylpyridin-1-ium.
What is the SMILES notation for 4-propan-2-yl-1-propylpyridin-1-ium?
The canonical SMILES for 4-propan-2-yl-1-propylpyridin-1-ium is CCC[n+]1ccc(C(C)C)cc1.
What is the InChIKey of 4-propan-2-yl-1-propylpyridin-1-ium?
The InChIKey is ODSUSFXJIMACMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N/c1-4-7-12-8-5-11(6-9-12)10(2)3/h5-6,8-10H,4,7H2,1-3H3/q+1.
What are the key properties of 4-propan-2-yl-1-propylpyridin-1-ium?
4-propan-2-yl-1-propylpyridin-1-ium has a molecular weight of 164.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-propylpyridin-1-ium is sourced from PubChem (CID 69410070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).