1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium

C12H24N+ — CID 58772991

IUPAC1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium
SMILESC=CCC[N+]1(C)CCC(CC)CC1
InChIInChI=1S/C12H24N/c1-4-6-9-13(3)10-7-12(5-2)8-11-13/h4,12H,1,5-11H2,2-3H3/q+1
InChIKeyIIOLYGVJHKPHDB-UHFFFAOYSA-N
MW182.33 g/mol
LogP2.83
Rot. Bonds4

About 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium

1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium (PubChem CID 58772991) has the molecular formula C12H24N+ and a molecular weight of 182.33 g/mol. Its IUPAC name is 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium
PubChem CID58772991
Molecular FormulaC12H24N+
Molecular Weight182.33 g/mol
Exact Mass182.19
IUPAC Name1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium
SMILESC=CCC[N+]1(C)CCC(CC)CC1
InChIInChI=1S/C12H24N/c1-4-6-9-13(3)10-7-12(5-2)8-11-13/h4,12H,1,5-11H2,2-3H3/q+1
InChIKeyIIOLYGVJHKPHDB-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium?
The IUPAC name of 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium (CID 58772991) is 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium?
The canonical SMILES for 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium is C=CCC[N+]1(C)CCC(CC)CC1.
What is the InChIKey of 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium?
The InChIKey is IIOLYGVJHKPHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N/c1-4-6-9-13(3)10-7-12(5-2)8-11-13/h4,12H,1,5-11H2,2-3H3/q+1.
What are the key properties of 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium?
1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium has a molecular weight of 182.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-ethyl-1-methylpiperidin-1-ium is sourced from PubChem (CID 58772991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).