tributyl(3-hydroxybutyl)azanium hydroxide

C16H37NO2 — CID 22731859

IUPACtributyl(3-hydroxybutyl)azanium hydroxide
SMILESCCCC[N+](CCCC)(CCCC)CCC(C)O.[OH-]
InChIInChI=1S/C16H36NO.H2O/c1-5-8-12-17(13-9-6-2,14-10-7-3)15-11-16(4)18;/h16,18H,5-15H2,1-4H3;1H2/q+1;/p-1
InChIKeySJBDFNMMKRVEQH-UHFFFAOYSA-M
MW275.48 g/mol
LogP3.80
Rot. Bonds12

About tributyl(3-hydroxybutyl)azanium hydroxide

tributyl(3-hydroxybutyl)azanium hydroxide (PubChem CID 22731859) has the molecular formula C16H37NO2 and a molecular weight of 275.48 g/mol. Its IUPAC name is tributyl(3-hydroxybutyl)azanium hydroxide.

Molecular Properties

Compound Nametributyl(3-hydroxybutyl)azanium hydroxide
PubChem CID22731859
Molecular FormulaC16H37NO2
Molecular Weight275.48 g/mol
Exact Mass275.28
IUPAC Nametributyl(3-hydroxybutyl)azanium hydroxide
SMILESCCCC[N+](CCCC)(CCCC)CCC(C)O.[OH-]
InChIInChI=1S/C16H36NO.H2O/c1-5-8-12-17(13-9-6-2,14-10-7-3)15-11-16(4)18;/h16,18H,5-15H2,1-4H3;1H2/q+1;/p-1
InChIKeySJBDFNMMKRVEQH-UHFFFAOYSA-M
XLogP3.80
TPSA50.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibutyl-bis(3-hydroxybutyl)azanium
CID 22005942
tetrabutylazanium hydroxide
CID 2723671
(2R)-heptan-2-ol
CID 6992611
heptan-2-ol;hydroxylamine
CID 88625997
(2S)-octadecan-2-ol
CID 25022019
docosan-2-ol
CID 14151025
heptane;heptan-2-ol
CID 157400640
henicosan-2-ol
CID 14151023
(2S)-heptan-2-ol;hydrochloride
CID 141119609
octan-2-ol
CID 20083
tris(oxygen(2-));ruthenium(6+);tetrabutylazanium;hydroxide
CID 21458250
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281

Frequently Asked Questions

What is the IUPAC name of tributyl(3-hydroxybutyl)azanium hydroxide?
The IUPAC name of tributyl(3-hydroxybutyl)azanium hydroxide (CID 22731859) is tributyl(3-hydroxybutyl)azanium hydroxide.
What is the SMILES notation for tributyl(3-hydroxybutyl)azanium hydroxide?
The canonical SMILES for tributyl(3-hydroxybutyl)azanium hydroxide is CCCC[N+](CCCC)(CCCC)CCC(C)O.[OH-].
What is the InChIKey of tributyl(3-hydroxybutyl)azanium hydroxide?
The InChIKey is SJBDFNMMKRVEQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36NO.H2O/c1-5-8-12-17(13-9-6-2,14-10-7-3)15-11-16(4)18;/h16,18H,5-15H2,1-4H3;1H2/q+1;/p-1.
What are the key properties of tributyl(3-hydroxybutyl)azanium hydroxide?
tributyl(3-hydroxybutyl)azanium hydroxide has a molecular weight of 275.48 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(3-hydroxybutyl)azanium hydroxide is sourced from PubChem (CID 22731859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).