2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol

C13H22NO+ — CID 3630404

IUPAC2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol
SMILESC=C(C)C(C)(O)C#CC[NH+]1CCCCC1
InChIInChI=1S/C13H21NO/c1-12(2)13(3,15)8-7-11-14-9-5-4-6-10-14/h15H,1,4-6,9-11H2,2-3H3/p+1
InChIKeyXRXZQXGYCABDAM-UHFFFAOYSA-O
MW208.32 g/mol
LogP0.39
Rot. Bonds2

About 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol

2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol (PubChem CID 3630404) has the molecular formula C13H22NO+ and a molecular weight of 208.32 g/mol. Its IUPAC name is 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol.

Molecular Properties

Compound Name2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol
PubChem CID3630404
Molecular FormulaC13H22NO+
Molecular Weight208.32 g/mol
Exact Mass208.17
IUPAC Name2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol
SMILESC=C(C)C(C)(O)C#CC[NH+]1CCCCC1
InChIInChI=1S/C13H21NO/c1-12(2)13(3,15)8-7-11-14-9-5-4-6-10-14/h15H,1,4-6,9-11H2,2-3H3/p+1
InChIKeyXRXZQXGYCABDAM-UHFFFAOYSA-O
XLogP0.39
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol?
The IUPAC name of 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol (CID 3630404) is 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol.
What is the SMILES notation for 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol?
The canonical SMILES for 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol is C=C(C)C(C)(O)C#CC[NH+]1CCCCC1.
What is the InChIKey of 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol?
The InChIKey is XRXZQXGYCABDAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21NO/c1-12(2)13(3,15)8-7-11-14-9-5-4-6-10-14/h15H,1,4-6,9-11H2,2-3H3/p+1.
What are the key properties of 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol?
2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol has a molecular weight of 208.32 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-piperidin-1-ium-1-ylhex-1-en-4-yn-3-ol is sourced from PubChem (CID 3630404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).