tetrabutylazanium;pentahydrate

C16H46NO5+ — CID 173386676

IUPACtetrabutylazanium;pentahydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O.O.O.O.O
InChIInChI=1S/C16H36N.5H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;/h5-16H2,1-4H3;5*1H2/q+1;;;;;
InChIKeyKOAQZIFKZVMIFB-UHFFFAOYSA-N
MW332.55 g/mol
LogP0.88
Rot. Bonds12

About tetrabutylazanium;pentahydrate

tetrabutylazanium;pentahydrate (PubChem CID 173386676) has the molecular formula C16H46NO5+ and a molecular weight of 332.55 g/mol. Its IUPAC name is tetrabutylazanium;pentahydrate.

Molecular Properties

Compound Nametetrabutylazanium;pentahydrate
PubChem CID173386676
Molecular FormulaC16H46NO5+
Molecular Weight332.55 g/mol
Exact Mass332.34
IUPAC Nametetrabutylazanium;pentahydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O.O.O.O.O
InChIInChI=1S/C16H36N.5H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;/h5-16H2,1-4H3;5*1H2/q+1;;;;;
InChIKeyKOAQZIFKZVMIFB-UHFFFAOYSA-N
XLogP0.88
TPSA157.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tetrabutylazanium;fluoride;dihydrate
CID 22343550
cesium;hydride;tetrabutylazanium;hydrate
CID 174975191
tetrabutylazanium hydroxide
CID 2723671
dodecane;tetrabutylazanium
CID 173225937
butyl(tripentyl)azanium
CID 14022644
tributyl(triacontyl)azanium
CID 153322884
tributyl(hexadecyl)azanium
CID 3083031
dibutyl(diheptyl)azanium
CID 87534229
hydron;tetrabutylazanium;diiodide
CID 173281455
phosphane;tetrabutylazanium;fluoride
CID 174703499
gold(3+);tetrabutylazanium;tetrachloride
CID 25141921
tetrabutylazanium;hydrobromide;dihydrochloride
CID 175588287

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;pentahydrate?
The IUPAC name of tetrabutylazanium;pentahydrate (CID 173386676) is tetrabutylazanium;pentahydrate.
What is the SMILES notation for tetrabutylazanium;pentahydrate?
The canonical SMILES for tetrabutylazanium;pentahydrate is CCCC[N+](CCCC)(CCCC)CCCC.O.O.O.O.O.
What is the InChIKey of tetrabutylazanium;pentahydrate?
The InChIKey is KOAQZIFKZVMIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.5H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;/h5-16H2,1-4H3;5*1H2/q+1;;;;;.
What are the key properties of tetrabutylazanium;pentahydrate?
tetrabutylazanium;pentahydrate has a molecular weight of 332.55 g/mol, XLogP of 0.88, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;pentahydrate is sourced from PubChem (CID 173386676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).