dibutyl hydrogen phosphate;tetrabutylazanium

C24H55NO4P+ — CID 170920610

IUPACdibutyl hydrogen phosphate;tetrabutylazanium
SMILESCCCCOP(=O)(O)OCCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C8H19O4P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-11-13(9,10)12-8-6-4-2/h5-16H2,1-4H3;3-8H2,1-2H3,(H,9,10)/q+1;
InChIKeyIOFXPWHYYTZRAK-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.72
Rot. Bonds20

About dibutyl hydrogen phosphate;tetrabutylazanium

dibutyl hydrogen phosphate;tetrabutylazanium (PubChem CID 170920610) has the molecular formula C24H55NO4P+ and a molecular weight of 452.68 g/mol. Its IUPAC name is dibutyl hydrogen phosphate;tetrabutylazanium.

Molecular Properties

Compound Namedibutyl hydrogen phosphate;tetrabutylazanium
PubChem CID170920610
Molecular FormulaC24H55NO4P+
Molecular Weight452.68 g/mol
Exact Mass452.39
IUPAC Namedibutyl hydrogen phosphate;tetrabutylazanium
SMILESCCCCOP(=O)(O)OCCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C8H19O4P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-11-13(9,10)12-8-6-4-2/h5-16H2,1-4H3;3-8H2,1-2H3,(H,9,10)/q+1;
InChIKeyIOFXPWHYYTZRAK-UHFFFAOYSA-N
XLogP7.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyl hydrogen phosphate
CID 158586372
butyl heptyl hydrogen phosphate
CID 86151412
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
hexadecyl hexyl hydrogen phosphate
CID 15132676
tetrabutylazanium;tributyl phosphate;chloride
CID 175113089
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759

Frequently Asked Questions

What is the IUPAC name of dibutyl hydrogen phosphate;tetrabutylazanium?
The IUPAC name of dibutyl hydrogen phosphate;tetrabutylazanium (CID 170920610) is dibutyl hydrogen phosphate;tetrabutylazanium.
What is the SMILES notation for dibutyl hydrogen phosphate;tetrabutylazanium?
The canonical SMILES for dibutyl hydrogen phosphate;tetrabutylazanium is CCCCOP(=O)(O)OCCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of dibutyl hydrogen phosphate;tetrabutylazanium?
The InChIKey is IOFXPWHYYTZRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C8H19O4P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-11-13(9,10)12-8-6-4-2/h5-16H2,1-4H3;3-8H2,1-2H3,(H,9,10)/q+1;.
What are the key properties of dibutyl hydrogen phosphate;tetrabutylazanium?
dibutyl hydrogen phosphate;tetrabutylazanium has a molecular weight of 452.68 g/mol, XLogP of 7.72, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl hydrogen phosphate;tetrabutylazanium is sourced from PubChem (CID 170920610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).