phosphoric acid;tetrabutylazanium;hydrate

C16H41NO5P+ — CID 170920427

IUPACphosphoric acid;tetrabutylazanium;hydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O.O=P(O)(O)O
InChIInChI=1S/C16H36N.H3O4P.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4;/h5-16H2,1-4H3;(H3,1,2,3,4);1H2/q+1;;
InChIKeyQIWWZEXNQJWZCR-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.25
Rot. Bonds12

About phosphoric acid;tetrabutylazanium;hydrate

phosphoric acid;tetrabutylazanium;hydrate (PubChem CID 170920427) has the molecular formula C16H41NO5P+ and a molecular weight of 358.48 g/mol. Its IUPAC name is phosphoric acid;tetrabutylazanium;hydrate.

Molecular Properties

Compound Namephosphoric acid;tetrabutylazanium;hydrate
PubChem CID170920427
Molecular FormulaC16H41NO5P+
Molecular Weight358.48 g/mol
Exact Mass358.27
IUPAC Namephosphoric acid;tetrabutylazanium;hydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O.O=P(O)(O)O
InChIInChI=1S/C16H36N.H3O4P.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4;/h5-16H2,1-4H3;(H3,1,2,3,4);1H2/q+1;;
InChIKeyQIWWZEXNQJWZCR-UHFFFAOYSA-N
XLogP3.25
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phosphoric acid;triethyl(pentyl)azanium
CID 87212013
dodecyl(triethyl)azanium;phosphoric acid
CID 87142595
tetrabutylazanium;pentahydrate
CID 173386676
hydron;phosphono dihydrogen phosphate;tetrabutylazanium
CID 146237417
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
dodecane;phosphoric acid
CID 88801558
tetrabutylazanium;fluoride;dihydrate
CID 22343550
butyl(trimethyl)azanium;phosphoric acid
CID 175165471
dibutyl hydrogen phosphate;tetrabutylazanium
CID 170920610
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736
cesium;hydride;tetrabutylazanium;hydrate
CID 174975191

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;tetrabutylazanium;hydrate?
The IUPAC name of phosphoric acid;tetrabutylazanium;hydrate (CID 170920427) is phosphoric acid;tetrabutylazanium;hydrate.
What is the SMILES notation for phosphoric acid;tetrabutylazanium;hydrate?
The canonical SMILES for phosphoric acid;tetrabutylazanium;hydrate is CCCC[N+](CCCC)(CCCC)CCCC.O.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;tetrabutylazanium;hydrate?
The InChIKey is QIWWZEXNQJWZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.H3O4P.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4;/h5-16H2,1-4H3;(H3,1,2,3,4);1H2/q+1;;.
What are the key properties of phosphoric acid;tetrabutylazanium;hydrate?
phosphoric acid;tetrabutylazanium;hydrate has a molecular weight of 358.48 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;tetrabutylazanium;hydrate is sourced from PubChem (CID 170920427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).