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

C15H31N2O4P — CID 89414387

IUPACdimethyl phosphate;1-ethyl-3-octylimidazol-3-ium
SMILESCCCCCCCC[n+]1ccn(CC)c1.COP(=O)([O-])OC
InChIInChI=1S/C13H25N2.C2H7O4P/c1-3-5-6-7-8-9-10-15-12-11-14(4-2)13-15;1-5-7(3,4)6-2/h11-13H,3-10H2,1-2H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyFHOCXBPVXVCKNI-UHFFFAOYSA-M
MW334.40 g/mol
LogP2.90
Rot. Bonds10

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

dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium (PubChem CID 89414387) has the molecular formula C15H31N2O4P and a molecular weight of 334.40 g/mol. Its IUPAC name is dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium.

Molecular Properties

Compound Namedimethyl phosphate;1-ethyl-3-octylimidazol-3-ium
PubChem CID89414387
Molecular FormulaC15H31N2O4P
Molecular Weight334.40 g/mol
Exact Mass334.20
IUPAC Namedimethyl phosphate;1-ethyl-3-octylimidazol-3-ium
SMILESCCCCCCCC[n+]1ccn(CC)c1.COP(=O)([O-])OC
InChIInChI=1S/C13H25N2.C2H7O4P/c1-3-5-6-7-8-9-10-15-12-11-14(4-2)13-15;1-5-7(3,4)6-2/h11-13H,3-10H2,1-2H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyFHOCXBPVXVCKNI-UHFFFAOYSA-M
XLogP2.90
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.90
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'}

Analyze dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium 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

dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium
CID 89414298
dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium
CID 89414254
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;dibutyl phosphate
CID 86677013
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate
CID 86677014
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901

Frequently Asked Questions

What is the IUPAC name of dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium?
The IUPAC name of dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium (CID 89414387) is dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium.
What is the SMILES notation for dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium?
The canonical SMILES for dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium is CCCCCCCC[n+]1ccn(CC)c1.COP(=O)([O-])OC.
What is the InChIKey of dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium?
The InChIKey is FHOCXBPVXVCKNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25N2.C2H7O4P/c1-3-5-6-7-8-9-10-15-12-11-14(4-2)13-15;1-5-7(3,4)6-2/h11-13H,3-10H2,1-2H3;1-2H3,(H,3,4)/q+1;/p-1.
What are the key properties of dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium?
dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium has a molecular weight of 334.40 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium is sourced from PubChem (CID 89414387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).