ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium

C9H20N2O4P+ — CID 87431141

IUPACethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium
SMILESCCOP(=O)(O)O.CCn1cc[n+](C)c1C
InChIInChI=1S/C7H13N2.C2H7O4P/c1-4-9-6-5-8(3)7(9)2;1-2-6-7(3,4)5/h5-6H,4H2,1-3H3;2H2,1H3,(H2,3,4,5)/q+1;
InChIKeyAJTCXZBANCINET-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.76
Rot. Bonds3

About ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium

ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium (PubChem CID 87431141) has the molecular formula C9H20N2O4P+ and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium.

Molecular Properties

Compound Nameethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium
PubChem CID87431141
Molecular FormulaC9H20N2O4P+
Molecular Weight251.24 g/mol
Exact Mass251.12
IUPAC Nameethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium
SMILESCCOP(=O)(O)O.CCn1cc[n+](C)c1C
InChIInChI=1S/C7H13N2.C2H7O4P/c1-4-9-6-5-8(3)7(9)2;1-2-6-7(3,4)5/h5-6H,4H2,1-3H3;2H2,1H3,(H2,3,4,5)/q+1;
InChIKeyAJTCXZBANCINET-UHFFFAOYSA-N
XLogP0.76
TPSA75.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate
CID 160570305
alumane;ethyl dihydrogen phosphate
CID 173113989
alumane;tris(ethyl dihydrogen phosphate)
CID 173189565
diethyl phosphate;1,2,3-trimethylimidazol-1-ium
CID 87268880
1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 141212969
azane;bis(ethyl dihydrogen phosphate)
CID 174611775
CID 87495286
CID 87495286
potassium;tris(ethyl dihydrogen phosphate);hydride
CID 173395794
2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
CID 87431121
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
ethyl dihydrogen phosphate;N-methylmethanamine
CID 88518083
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864

Frequently Asked Questions

What is the IUPAC name of ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium?
The IUPAC name of ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium (CID 87431141) is ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium.
What is the SMILES notation for ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium?
The canonical SMILES for ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium is CCOP(=O)(O)O.CCn1cc[n+](C)c1C.
What is the InChIKey of ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium?
The InChIKey is AJTCXZBANCINET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.C2H7O4P/c1-4-9-6-5-8(3)7(9)2;1-2-6-7(3,4)5/h5-6H,4H2,1-3H3;2H2,1H3,(H2,3,4,5)/q+1;.
What are the key properties of ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium?
ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium has a molecular weight of 251.24 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium is sourced from PubChem (CID 87431141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).