4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol

C13H22NO+ — CID 3319304

IUPAC4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
SMILESC=CC#CC1(O)CC(C)[N+](C)(C)CC1C
InChIInChI=1S/C13H22NO/c1-6-7-8-13(15)9-12(3)14(4,5)10-11(13)2/h6,11-12,15H,1,9-10H2,2-5H3/q+1
InChIKeyAZFNTQRIGXUFRT-UHFFFAOYSA-N
MW208.32 g/mol
LogP1.41
Rot. Bonds

About 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol

4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol (PubChem CID 3319304) has the molecular formula C13H22NO+ and a molecular weight of 208.32 g/mol. Its IUPAC name is 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
PubChem CID3319304
Molecular FormulaC13H22NO+
Molecular Weight208.32 g/mol
Exact Mass208.17
IUPAC Name4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
SMILESC=CC#CC1(O)CC(C)[N+](C)(C)CC1C
InChIInChI=1S/C13H22NO/c1-6-7-8-13(15)9-12(3)14(4,5)10-11(13)2/h6,11-12,15H,1,9-10H2,2-5H3/q+1
InChIKeyAZFNTQRIGXUFRT-UHFFFAOYSA-N
XLogP1.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol 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 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol?
The IUPAC name of 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol (CID 3319304) is 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol.
What is the SMILES notation for 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol?
The canonical SMILES for 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol is C=CC#CC1(O)CC(C)[N+](C)(C)CC1C.
What is the InChIKey of 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol?
The InChIKey is AZFNTQRIGXUFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO/c1-6-7-8-13(15)9-12(3)14(4,5)10-11(13)2/h6,11-12,15H,1,9-10H2,2-5H3/q+1.
What are the key properties of 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol?
4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol has a molecular weight of 208.32 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-1-ynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol is sourced from PubChem (CID 3319304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).