1-but-3-enyl-1,4-dimethylpiperidin-1-ium

C11H22N+ — CID 58772986

IUPAC1-but-3-enyl-1,4-dimethylpiperidin-1-ium
SMILESC=CCC[N+]1(C)CCC(C)CC1
InChIInChI=1S/C11H22N/c1-4-5-8-12(3)9-6-11(2)7-10-12/h4,11H,1,5-10H2,2-3H3/q+1
InChIKeyATIOUKQIZQOKCY-UHFFFAOYSA-N
MW168.30 g/mol
LogP2.44
Rot. Bonds3

About 1-but-3-enyl-1,4-dimethylpiperidin-1-ium

1-but-3-enyl-1,4-dimethylpiperidin-1-ium (PubChem CID 58772986) has the molecular formula C11H22N+ and a molecular weight of 168.30 g/mol. Its IUPAC name is 1-but-3-enyl-1,4-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name1-but-3-enyl-1,4-dimethylpiperidin-1-ium
PubChem CID58772986
Molecular FormulaC11H22N+
Molecular Weight168.30 g/mol
Exact Mass168.17
IUPAC Name1-but-3-enyl-1,4-dimethylpiperidin-1-ium
SMILESC=CCC[N+]1(C)CCC(C)CC1
InChIInChI=1S/C11H22N/c1-4-5-8-12(3)9-6-11(2)7-10-12/h4,11H,1,5-10H2,2-3H3/q+1
InChIKeyATIOUKQIZQOKCY-UHFFFAOYSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 52.44
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'}

Analyze 1-but-3-enyl-1,4-dimethylpiperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-1,4-dimethylpiperidin-1-ium?
The IUPAC name of 1-but-3-enyl-1,4-dimethylpiperidin-1-ium (CID 58772986) is 1-but-3-enyl-1,4-dimethylpiperidin-1-ium.
What is the SMILES notation for 1-but-3-enyl-1,4-dimethylpiperidin-1-ium?
The canonical SMILES for 1-but-3-enyl-1,4-dimethylpiperidin-1-ium is C=CCC[N+]1(C)CCC(C)CC1.
What is the InChIKey of 1-but-3-enyl-1,4-dimethylpiperidin-1-ium?
The InChIKey is ATIOUKQIZQOKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N/c1-4-5-8-12(3)9-6-11(2)7-10-12/h4,11H,1,5-10H2,2-3H3/q+1.
What are the key properties of 1-but-3-enyl-1,4-dimethylpiperidin-1-ium?
1-but-3-enyl-1,4-dimethylpiperidin-1-ium has a molecular weight of 168.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-1,4-dimethylpiperidin-1-ium is sourced from PubChem (CID 58772986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).