1-oxido-1-propylpiperidin-1-ium;hydrate

C8H19NO2 — CID 90041699

IUPAC1-oxido-1-propylpiperidin-1-ium;hydrate
SMILESCCC[N+]1([O-])CCCCC1.O
InChIInChI=1S/C8H17NO.H2O/c1-2-6-9(10)7-4-3-5-8-9;/h2-8H2,1H3;1H2
InChIKeyRQLUAQOKXBKNIM-UHFFFAOYSA-N
MW161.24 g/mol
LogP1.07
Rot. Bonds2

About 1-oxido-1-propylpiperidin-1-ium;hydrate

1-oxido-1-propylpiperidin-1-ium;hydrate (PubChem CID 90041699) has the molecular formula C8H19NO2 and a molecular weight of 161.24 g/mol. Its IUPAC name is 1-oxido-1-propylpiperidin-1-ium;hydrate.

Molecular Properties

Compound Name1-oxido-1-propylpiperidin-1-ium;hydrate
PubChem CID90041699
Molecular FormulaC8H19NO2
Molecular Weight161.24 g/mol
Exact Mass161.14
IUPAC Name1-oxido-1-propylpiperidin-1-ium;hydrate
SMILESCCC[N+]1([O-])CCCCC1.O
InChIInChI=1S/C8H17NO.H2O/c1-2-6-9(10)7-4-3-5-8-9;/h2-8H2,1H3;1H2
InChIKeyRQLUAQOKXBKNIM-UHFFFAOYSA-N
XLogP1.07
TPSA54.56 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
1,1-dipropylazepan-1-ium iodide
CID 22406023
CID 58696087
CID 58696087
2-(1-oxidoazetidin-1-ium-1-yl)ethanol
CID 88646695
1-ethyl-1-propylpyrrolidin-1-ium chloride
CID 66776312
1-decyl-1-propylpiperidin-1-ium
CID 171570313
1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 71247353
1-butyl-1-propylpiperidin-1-ium cyanide
CID 171569817
1-prop-2-enyl-1-propylpiperidin-1-ium
CID 68590517
methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium
CID 158275639
butane;cyclobutane
CID 162002820
1,1-dioctylpiperidin-1-ium
CID 23148538

Frequently Asked Questions

What is the IUPAC name of 1-oxido-1-propylpiperidin-1-ium;hydrate?
The IUPAC name of 1-oxido-1-propylpiperidin-1-ium;hydrate (CID 90041699) is 1-oxido-1-propylpiperidin-1-ium;hydrate.
What is the SMILES notation for 1-oxido-1-propylpiperidin-1-ium;hydrate?
The canonical SMILES for 1-oxido-1-propylpiperidin-1-ium;hydrate is CCC[N+]1([O-])CCCCC1.O.
What is the InChIKey of 1-oxido-1-propylpiperidin-1-ium;hydrate?
The InChIKey is RQLUAQOKXBKNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.H2O/c1-2-6-9(10)7-4-3-5-8-9;/h2-8H2,1H3;1H2.
What are the key properties of 1-oxido-1-propylpiperidin-1-ium;hydrate?
1-oxido-1-propylpiperidin-1-ium;hydrate has a molecular weight of 161.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1-propylpiperidin-1-ium;hydrate is sourced from PubChem (CID 90041699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).