hydron;phosphono dihydrogen phosphate;tetrabutylazanium

C16H41NO7P2+2 — CID 146237417

IUPAChydron;phosphono dihydrogen phosphate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=P(O)(O)OP(=O)(O)O.[H+]
InChIInChI=1S/C16H36N.H4O7P2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2,3)7-9(4,5)6/h5-16H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q+1;/p+1
InChIKeyIOFOEHXUKOLSKI-UHFFFAOYSA-O
MW421.45 g/mol
LogP4.30
Rot. Bonds14

About hydron;phosphono dihydrogen phosphate;tetrabutylazanium

hydron;phosphono dihydrogen phosphate;tetrabutylazanium (PubChem CID 146237417) has the molecular formula C16H41NO7P2+2 and a molecular weight of 421.45 g/mol. Its IUPAC name is hydron;phosphono dihydrogen phosphate;tetrabutylazanium.

Molecular Properties

Compound Namehydron;phosphono dihydrogen phosphate;tetrabutylazanium
PubChem CID146237417
Molecular FormulaC16H41NO7P2+2
Molecular Weight421.45 g/mol
Exact Mass421.23
IUPAC Namehydron;phosphono dihydrogen phosphate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=P(O)(O)OP(=O)(O)O.[H+]
InChIInChI=1S/C16H36N.H4O7P2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2,3)7-9(4,5)6/h5-16H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q+1;/p+1
InChIKeyIOFOEHXUKOLSKI-UHFFFAOYSA-O
XLogP4.30
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hydron;phosphono dihydrogen phosphate;tetrabutylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decane;phosphono dihydrogen phosphate
CID 157375636
phosphoric acid;tetrabutylazanium;hydrate
CID 170920427
phosphoric acid;triethyl(pentyl)azanium
CID 87212013
dodecyl(triethyl)azanium;phosphoric acid
CID 87142595
dibutyl hydrogen phosphate;tetrabutylazanium
CID 170920610
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
ditert-butyl hydrogen phosphate;tetrabutylazanium
CID 86222702
ethanol;tetrabutylazanium;chloride
CID 175552872
hydron;oxophosphane;tetrabutylazanium
CID 174884742
hydron;tetrabutylazanium;diiodide
CID 173281455
hydron;tetrabutylazanium;sulfide
CID 87064104
hydron;tetrabutylazanium;hydrobromide
CID 173127393

Frequently Asked Questions

What is the IUPAC name of hydron;phosphono dihydrogen phosphate;tetrabutylazanium?
The IUPAC name of hydron;phosphono dihydrogen phosphate;tetrabutylazanium (CID 146237417) is hydron;phosphono dihydrogen phosphate;tetrabutylazanium.
What is the SMILES notation for hydron;phosphono dihydrogen phosphate;tetrabutylazanium?
The canonical SMILES for hydron;phosphono dihydrogen phosphate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=P(O)(O)OP(=O)(O)O.[H+].
What is the InChIKey of hydron;phosphono dihydrogen phosphate;tetrabutylazanium?
The InChIKey is IOFOEHXUKOLSKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H36N.H4O7P2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2,3)7-9(4,5)6/h5-16H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q+1;/p+1.
What are the key properties of hydron;phosphono dihydrogen phosphate;tetrabutylazanium?
hydron;phosphono dihydrogen phosphate;tetrabutylazanium has a molecular weight of 421.45 g/mol, XLogP of 4.30, 14 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;phosphono dihydrogen phosphate;tetrabutylazanium is sourced from PubChem (CID 146237417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).