tetrabutylazanium;hydroxide;hydrate

C16H39NO2 — CID 86597561

IUPACtetrabutylazanium;hydroxide;hydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O.[OH-]
InChIInChI=1S/C16H36N.2H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h5-16H2,1-4H3;2*1H2/q+1;;/p-1
InChIKeyCWQQNNGLDZEOBJ-UHFFFAOYSA-M
MW277.49 g/mol
LogP4.00
Rot. Bonds12

About tetrabutylazanium;hydroxide;hydrate

tetrabutylazanium;hydroxide;hydrate (PubChem CID 86597561) has the molecular formula C16H39NO2 and a molecular weight of 277.49 g/mol. Its IUPAC name is tetrabutylazanium;hydroxide;hydrate.

Molecular Properties

Compound Nametetrabutylazanium;hydroxide;hydrate
PubChem CID86597561
Molecular FormulaC16H39NO2
Molecular Weight277.49 g/mol
Exact Mass277.30
IUPAC Nametetrabutylazanium;hydroxide;hydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O.[OH-]
InChIInChI=1S/C16H36N.2H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h5-16H2,1-4H3;2*1H2/q+1;;/p-1
InChIKeyCWQQNNGLDZEOBJ-UHFFFAOYSA-M
XLogP4.00
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.49
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;hydroxide;hydrate?
The IUPAC name of tetrabutylazanium;hydroxide;hydrate (CID 86597561) is tetrabutylazanium;hydroxide;hydrate.
What is the SMILES notation for tetrabutylazanium;hydroxide;hydrate?
The canonical SMILES for tetrabutylazanium;hydroxide;hydrate is CCCC[N+](CCCC)(CCCC)CCCC.O.[OH-].
What is the InChIKey of tetrabutylazanium;hydroxide;hydrate?
The InChIKey is CWQQNNGLDZEOBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.2H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h5-16H2,1-4H3;2*1H2/q+1;;/p-1.
What are the key properties of tetrabutylazanium;hydroxide;hydrate?
tetrabutylazanium;hydroxide;hydrate has a molecular weight of 277.49 g/mol, XLogP of 4.00, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;hydroxide;hydrate is sourced from PubChem (CID 86597561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).