1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate

C17H35N2O4P — CID 86677013

IUPAC1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate
SMILESCCCCOP(=O)([O-])OCCCC.CCCC[n+]1ccn(CC)c1
InChIInChI=1S/C9H17N2.C8H19O4P/c1-3-5-6-11-8-7-10(4-2)9-11;1-3-5-7-11-13(9,10)12-8-6-4-2/h7-9H,3-6H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyQIGONBHIQHUARK-UHFFFAOYSA-M
MW362.45 g/mol
LogP3.68
Rot. Bonds12

About 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate

1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate (PubChem CID 86677013) has the molecular formula C17H35N2O4P and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate.

Molecular Properties

Compound Name1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate
PubChem CID86677013
Molecular FormulaC17H35N2O4P
Molecular Weight362.45 g/mol
Exact Mass362.23
IUPAC Name1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate
SMILESCCCCOP(=O)([O-])OCCCC.CCCC[n+]1ccn(CC)c1
InChIInChI=1S/C9H17N2.C8H19O4P/c1-3-5-6-11-8-7-10(4-2)9-11;1-3-5-7-11-13(9,10)12-8-6-4-2/h7-9H,3-6H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyQIGONBHIQHUARK-UHFFFAOYSA-M
XLogP3.68
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.68
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

dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium
CID 89414254
dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium
CID 89414298
1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate
CID 86677014
dodecakis(1-butyl-3-ethylimidazol-1-ium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 173063485
1-butyl-3-ethylimidazol-1-ium
CID 10313448
dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium
CID 89414387
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
magnesium dibutyl phosphate
CID 21400580
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
CID 89414213
butyl propyl phosphate;nickel
CID 88805143

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate?
The IUPAC name of 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate (CID 86677013) is 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate.
What is the SMILES notation for 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate?
The canonical SMILES for 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate is CCCCOP(=O)([O-])OCCCC.CCCC[n+]1ccn(CC)c1.
What is the InChIKey of 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate?
The InChIKey is QIGONBHIQHUARK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.C8H19O4P/c1-3-5-6-11-8-7-10(4-2)9-11;1-3-5-7-11-13(9,10)12-8-6-4-2/h7-9H,3-6H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate?
1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate has a molecular weight of 362.45 g/mol, XLogP of 3.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate is sourced from PubChem (CID 86677013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).