1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone

C9H18NO2+ — CID 4079044

IUPAC1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone
SMILESCC(=O)C1C[NH+](C)CCC1(C)O
InChIInChI=1S/C9H17NO2/c1-7(11)8-6-10(3)5-4-9(8,2)12/h8,12H,4-6H2,1-3H3/p+1
InChIKeyOOSYAXKYAOWSCZ-UHFFFAOYSA-O
MW172.25 g/mol
LogP-1.14
Rot. Bonds1

About 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone

1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone (PubChem CID 4079044) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone
PubChem CID4079044
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone
SMILESCC(=O)C1C[NH+](C)CCC1(C)O
InChIInChI=1S/C9H17NO2/c1-7(11)8-6-10(3)5-4-9(8,2)12/h8,12H,4-6H2,1-3H3/p+1
InChIKeyOOSYAXKYAOWSCZ-UHFFFAOYSA-O
XLogP-1.14
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
CID 11119208
4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one
CID 131855315
1-(4-hydroxy-4-methyl-1-phenylpiperidin-3-yl)ethanone
CID 57060479
1-[(3R,5R)-4-hydroxy-1,3,5-trimethylpiperidin-1-ium-4-yl]ethanone
CID 7452108
1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone
CID 101062589
1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone
CID 164781608
1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone
CID 101062574
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
1-[(1R,5S)-5-hydroxy-2,3,5-trimethylcyclopent-2-en-1-yl]ethanone
CID 131007708
1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone
CID 101062581
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
1-[(1S,2S)-2-(2,2-dimethylcyclopropyl)-2-methylcyclopropyl]ethanone
CID 130949680

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone (CID 4079044) is 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone is CC(=O)C1C[NH+](C)CCC1(C)O.
What is the InChIKey of 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone?
The InChIKey is OOSYAXKYAOWSCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2/c1-7(11)8-6-10(3)5-4-9(8,2)12/h8,12H,4-6H2,1-3H3/p+1.
What are the key properties of 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone?
1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone has a molecular weight of 172.25 g/mol, XLogP of -1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone is sourced from PubChem (CID 4079044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).