dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium

C18H37N2O4P — CID 89414298

IUPACdipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium
SMILESCCCCCCC[n+]1ccn(CC)c1.CCCOP(=O)([O-])OCCC
InChIInChI=1S/C12H23N2.C6H15O4P/c1-3-5-6-7-8-9-14-11-10-13(4-2)12-14;1-3-5-9-11(7,8)10-6-4-2/h10-12H,3-9H2,1-2H3;3-6H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyBPZDFNQEZHKDSS-UHFFFAOYSA-M
MW376.48 g/mol
LogP4.07
Rot. Bonds13

About dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium

dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium (PubChem CID 89414298) has the molecular formula C18H37N2O4P and a molecular weight of 376.48 g/mol. Its IUPAC name is dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium.

Molecular Properties

Compound Namedipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium
PubChem CID89414298
Molecular FormulaC18H37N2O4P
Molecular Weight376.48 g/mol
Exact Mass376.25
IUPAC Namedipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium
SMILESCCCCCCC[n+]1ccn(CC)c1.CCCOP(=O)([O-])OCCC
InChIInChI=1S/C12H23N2.C6H15O4P/c1-3-5-6-7-8-9-14-11-10-13(4-2)12-14;1-3-5-9-11(7,8)10-6-4-2/h10-12H,3-9H2,1-2H3;3-6H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyBPZDFNQEZHKDSS-UHFFFAOYSA-M
XLogP4.07
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.07
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
1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate
CID 86677013
dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium
CID 89414387
1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate
CID 86677014
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
dipropyl phosphate;1-methyl-3-octylimidazol-1-ium
CID 89414402
dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
CID 89414213
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
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 dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium?
The IUPAC name of dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium (CID 89414298) is dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium.
What is the SMILES notation for dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium?
The canonical SMILES for dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium is CCCCCCC[n+]1ccn(CC)c1.CCCOP(=O)([O-])OCCC.
What is the InChIKey of dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium?
The InChIKey is BPZDFNQEZHKDSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.C6H15O4P/c1-3-5-6-7-8-9-14-11-10-13(4-2)12-14;1-3-5-9-11(7,8)10-6-4-2/h10-12H,3-9H2,1-2H3;3-6H2,1-2H3,(H,7,8)/q+1;/p-1.
What are the key properties of dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium?
dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium has a molecular weight of 376.48 g/mol, XLogP of 4.07, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium is sourced from PubChem (CID 89414298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).