ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate

C8H15N2O4P — CID 175669842

IUPACethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
SMILESCCOP(=O)([O-])OCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2O4P/c1-3-13-15(11,12)14-7-6-10-5-4-9(2)8-10/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIFYBXBDXBIOKIY-UHFFFAOYSA-N
MW234.19 g/mol
LogP-0.17
Rot. Bonds6

About ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate

ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate (PubChem CID 175669842) has the molecular formula C8H15N2O4P and a molecular weight of 234.19 g/mol. Its IUPAC name is ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate.

Molecular Properties

Compound Nameethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
PubChem CID175669842
Molecular FormulaC8H15N2O4P
Molecular Weight234.19 g/mol
Exact Mass234.08
IUPAC Nameethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
SMILESCCOP(=O)([O-])OCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2O4P/c1-3-13-15(11,12)14-7-6-10-5-4-9(2)8-10/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIFYBXBDXBIOKIY-UHFFFAOYSA-N
XLogP-0.17
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
CID 89414213
dipropyl phosphate;1-methyl-3-octylimidazol-1-ium
CID 89414402
diethyl phosphate;1,3-dimethylimidazol-1-ium
CID 89414393
1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate
CID 175197443
diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 87059909
[(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 11050091
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
diethyl phosphate;1,2,3-trimethylimidazol-1-ium
CID 87268880
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-methyl-3-pentylimidazol-1-ium)
CID 173063535
1-butyl-3-methylimidazol-3-ium;fluoro hydrogen phosphate
CID 173257218
3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium
CID 118645403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate?
The IUPAC name of ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate (CID 175669842) is ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate.
What is the SMILES notation for ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate?
The canonical SMILES for ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate is CCOP(=O)([O-])OCCn1cc[n+](C)c1.
What is the InChIKey of ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate?
The InChIKey is IFYBXBDXBIOKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O4P/c1-3-13-15(11,12)14-7-6-10-5-4-9(2)8-10/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate?
ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate has a molecular weight of 234.19 g/mol, XLogP of -0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate is sourced from PubChem (CID 175669842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).