6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride

C13H22ClNO2 — CID 21233689

IUPAC6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride
SMILESCCC(C#CC[NH+]1CCCCC1)OC(C)=O.[Cl-]
InChIInChI=1S/C13H21NO2.ClH/c1-3-13(16-12(2)15)8-7-11-14-9-5-4-6-10-14;/h13H,3-6,9-11H2,1-2H3;1H
InChIKeyBLHUXUFRAAJTTJ-UHFFFAOYSA-N
MW259.78 g/mol
LogP-2.60
Rot. Bonds3

About 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride

6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride (PubChem CID 21233689) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride.

Molecular Properties

Compound Name6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride
PubChem CID21233689
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride
SMILESCCC(C#CC[NH+]1CCCCC1)OC(C)=O.[Cl-]
InChIInChI=1S/C13H21NO2.ClH/c1-3-13(16-12(2)15)8-7-11-14-9-5-4-6-10-14;/h13H,3-6,9-11H2,1-2H3;1H
InChIKeyBLHUXUFRAAJTTJ-UHFFFAOYSA-N
XLogP-2.60
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate
CID 2057474
(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride
CID 21233695
[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate
CID 3305218
[1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate
CID 3327362
1-(diethylamino)non-2-yn-4-yl acetate
CID 21317526
2-methyl-5-piperidin-1-ium-1-ylpent-3-yn-2-ol
CID 7432218
hex-4-yn-3-yl cyclopropanecarboxylate
CID 531179
3-piperidin-1-ium-1-ylpropyl acetate
CID 2272958
7-acetyloxydec-5-ynoic acid
CID 119092908
1-silylpropyl acetate
CID 173180610
1-hydroxypropyl acetate
CID 21275092
1,4-dichlorobut-3-yn-2-yl acetate
CID 14568696

Frequently Asked Questions

What is the IUPAC name of 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride?
The IUPAC name of 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride (CID 21233689) is 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride.
What is the SMILES notation for 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride?
The canonical SMILES for 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride is CCC(C#CC[NH+]1CCCCC1)OC(C)=O.[Cl-].
What is the InChIKey of 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride?
The InChIKey is BLHUXUFRAAJTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-3-13(16-12(2)15)8-7-11-14-9-5-4-6-10-14;/h13H,3-6,9-11H2,1-2H3;1H.
What are the key properties of 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride?
6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride has a molecular weight of 259.78 g/mol, XLogP of -2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride is sourced from PubChem (CID 21233689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).