4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide

C11H20INO — CID 21233726

IUPAC4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide
SMILESC#CC1(O)CC(C)[N+](C)(C)CC1C.[I-]
InChIInChI=1S/C11H20NO.HI/c1-6-11(13)7-10(3)12(4,5)8-9(11)2;/h1,9-10,13H,7-8H2,2-5H3;1H/q+1;/p-1
InChIKeyJDFQXJZHGNXPTG-UHFFFAOYSA-M
MW309.19 g/mol
LogP-2.14
Rot. Bonds

About 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide

4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide (PubChem CID 21233726) has the molecular formula C11H20INO and a molecular weight of 309.19 g/mol. Its IUPAC name is 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide.

Molecular Properties

Compound Name4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide
PubChem CID21233726
Molecular FormulaC11H20INO
Molecular Weight309.19 g/mol
Exact Mass309.06
IUPAC Name4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide
SMILESC#CC1(O)CC(C)[N+](C)(C)CC1C.[I-]
InChIInChI=1S/C11H20NO.HI/c1-6-11(13)7-10(3)12(4,5)8-9(11)2;/h1,9-10,13H,7-8H2,2-5H3;1H/q+1;/p-1
InChIKeyJDFQXJZHGNXPTG-UHFFFAOYSA-M
XLogP-2.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
CID 7320316
4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
CID 5294148
(2S,6S)-4-ethynyl-1,2,6-trimethylpiperidin-4-ol
CID 7032041
(1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol
CID 12602535
4-ethynyl-3-methylpiperidin-4-ol
CID 114501937
(2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol
CID 23262639
2-methylcyclopropane-1,1-diol
CID 68932442
(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
CID 50937774
2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol
CID 123784638
4-ethynyl-2-methylpiperidin-4-ol
CID 45079343
(1S)-1-ethynyl-3-methylcyclohexan-1-ol
CID 134930490
4-ethynyl-2-methyloxan-4-ol
CID 45079336

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide?
The IUPAC name of 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide (CID 21233726) is 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide.
What is the SMILES notation for 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide?
The canonical SMILES for 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide is C#CC1(O)CC(C)[N+](C)(C)CC1C.[I-].
What is the InChIKey of 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide?
The InChIKey is JDFQXJZHGNXPTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20NO.HI/c1-6-11(13)7-10(3)12(4,5)8-9(11)2;/h1,9-10,13H,7-8H2,2-5H3;1H/q+1;/p-1.
What are the key properties of 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide?
4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide has a molecular weight of 309.19 g/mol, XLogP of -2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide is sourced from PubChem (CID 21233726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).