dibutyl-bis(3-hydroxybutyl)azanium

C16H36NO2+ — CID 22005942

IUPACdibutyl-bis(3-hydroxybutyl)azanium
SMILESCCCC[N+](CCCC)(CCC(C)O)CCC(C)O
InChIInChI=1S/C16H36NO2/c1-5-7-11-17(12-8-6-2,13-9-15(3)18)14-10-16(4)19/h15-16,18-19H,5-14H2,1-4H3/q+1
InChIKeyQPSVFJMUHOTMMZ-UHFFFAOYSA-N
MW274.47 g/mol
LogP2.95
Rot. Bonds12

About dibutyl-bis(3-hydroxybutyl)azanium

dibutyl-bis(3-hydroxybutyl)azanium (PubChem CID 22005942) has the molecular formula C16H36NO2+ and a molecular weight of 274.47 g/mol. Its IUPAC name is dibutyl-bis(3-hydroxybutyl)azanium.

Molecular Properties

Compound Namedibutyl-bis(3-hydroxybutyl)azanium
PubChem CID22005942
Molecular FormulaC16H36NO2+
Molecular Weight274.47 g/mol
Exact Mass274.27
IUPAC Namedibutyl-bis(3-hydroxybutyl)azanium
SMILESCCCC[N+](CCCC)(CCC(C)O)CCC(C)O
InChIInChI=1S/C16H36NO2/c1-5-7-11-17(12-8-6-2,13-9-15(3)18)14-10-16(4)19/h15-16,18-19H,5-14H2,1-4H3/q+1
InChIKeyQPSVFJMUHOTMMZ-UHFFFAOYSA-N
XLogP2.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tributyl(3-hydroxybutyl)azanium hydroxide
CID 22731859
(2R)-heptan-2-ol
CID 6992611
(2S)-octadecan-2-ol
CID 25022019
heptan-2-ol;hydroxylamine
CID 88625997
docosan-2-ol
CID 14151025
(2S)-heptan-2-ol;hydrochloride
CID 141119609
octan-2-ol
CID 20083
heptane;heptan-2-ol
CID 157400640
henicosan-2-ol
CID 14151023
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
tetrabutylazanium;pentahydrate
CID 173386676
tetrabutylazanium hydroxide
CID 2723671

Frequently Asked Questions

What is the IUPAC name of dibutyl-bis(3-hydroxybutyl)azanium?
The IUPAC name of dibutyl-bis(3-hydroxybutyl)azanium (CID 22005942) is dibutyl-bis(3-hydroxybutyl)azanium.
What is the SMILES notation for dibutyl-bis(3-hydroxybutyl)azanium?
The canonical SMILES for dibutyl-bis(3-hydroxybutyl)azanium is CCCC[N+](CCCC)(CCC(C)O)CCC(C)O.
What is the InChIKey of dibutyl-bis(3-hydroxybutyl)azanium?
The InChIKey is QPSVFJMUHOTMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36NO2/c1-5-7-11-17(12-8-6-2,13-9-15(3)18)14-10-16(4)19/h15-16,18-19H,5-14H2,1-4H3/q+1.
What are the key properties of dibutyl-bis(3-hydroxybutyl)azanium?
dibutyl-bis(3-hydroxybutyl)azanium has a molecular weight of 274.47 g/mol, XLogP of 2.95, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-bis(3-hydroxybutyl)azanium is sourced from PubChem (CID 22005942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).