dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium

C21H43N2O4P — CID 89414254

IUPACdibutyl phosphate;1-ethyl-3-octylimidazol-3-ium
SMILESCCCCCCCC[n+]1ccn(CC)c1.CCCCOP(=O)([O-])OCCCC
InChIInChI=1S/C13H25N2.C8H19O4P/c1-3-5-6-7-8-9-10-15-12-11-14(4-2)13-15;1-3-5-7-11-13(9,10)12-8-6-4-2/h11-13H,3-10H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyWKJRYRXXBDLYJO-UHFFFAOYSA-M
MW418.56 g/mol
LogP5.24
Rot. Bonds16

About dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium

dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium (PubChem CID 89414254) has the molecular formula C21H43N2O4P and a molecular weight of 418.56 g/mol. Its IUPAC name is dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium.

Molecular Properties

Compound Namedibutyl phosphate;1-ethyl-3-octylimidazol-3-ium
PubChem CID89414254
Molecular FormulaC21H43N2O4P
Molecular Weight418.56 g/mol
Exact Mass418.30
IUPAC Namedibutyl phosphate;1-ethyl-3-octylimidazol-3-ium
SMILESCCCCCCCC[n+]1ccn(CC)c1.CCCCOP(=O)([O-])OCCCC
InChIInChI=1S/C13H25N2.C8H19O4P/c1-3-5-6-7-8-9-10-15-12-11-14(4-2)13-15;1-3-5-7-11-13(9,10)12-8-6-4-2/h11-13H,3-10H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyWKJRYRXXBDLYJO-UHFFFAOYSA-M
XLogP5.24
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium
CID 89414298
1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate
CID 86677013
1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate
CID 86677014
dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium
CID 89414387
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
dodecakis(1-butyl-3-ethylimidazol-1-ium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 173063485
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
dipropyl phosphate;1-methyl-3-octylimidazol-1-ium
CID 89414402
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106

Frequently Asked Questions

What is the IUPAC name of dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium?
The IUPAC name of dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium (CID 89414254) is dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium.
What is the SMILES notation for dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium?
The canonical SMILES for dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium is CCCCCCCC[n+]1ccn(CC)c1.CCCCOP(=O)([O-])OCCCC.
What is the InChIKey of dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium?
The InChIKey is WKJRYRXXBDLYJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25N2.C8H19O4P/c1-3-5-6-7-8-9-10-15-12-11-14(4-2)13-15;1-3-5-7-11-13(9,10)12-8-6-4-2/h11-13H,3-10H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium?
dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium has a molecular weight of 418.56 g/mol, XLogP of 5.24, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium is sourced from PubChem (CID 89414254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).