bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium

C11H19N2O4P — CID 87765148

IUPACbis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
SMILESC=CCOP(=O)([O-])OCC=C.Cn1cc[n+](C)c1
InChIInChI=1S/C6H11O4P.C5H9N2/c1-3-5-9-11(7,8)10-6-4-2;1-6-3-4-7(2)5-6/h3-4H,1-2,5-6H2,(H,7,8);3-5H,1-2H3/q;+1/p-1
InChIKeyTWAFEZKTVAJLFF-UHFFFAOYSA-M
MW274.26 g/mol
LogP0.71
Rot. Bonds6

About bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium

bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium (PubChem CID 87765148) has the molecular formula C11H19N2O4P and a molecular weight of 274.26 g/mol. Its IUPAC name is bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium.

Molecular Properties

Compound Namebis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
PubChem CID87765148
Molecular FormulaC11H19N2O4P
Molecular Weight274.26 g/mol
Exact Mass274.11
IUPAC Namebis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
SMILESC=CCOP(=O)([O-])OCC=C.Cn1cc[n+](C)c1
InChIInChI=1S/C6H11O4P.C5H9N2/c1-3-5-9-11(7,8)10-6-4-2;1-6-3-4-7(2)5-6/h3-4H,1-2,5-6H2,(H,7,8);3-5H,1-2H3/q;+1/p-1
InChIKeyTWAFEZKTVAJLFF-UHFFFAOYSA-M
XLogP0.71
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium?
The IUPAC name of bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium (CID 87765148) is bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium.
What is the SMILES notation for bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium?
The canonical SMILES for bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium is C=CCOP(=O)([O-])OCC=C.Cn1cc[n+](C)c1.
What is the InChIKey of bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium?
The InChIKey is TWAFEZKTVAJLFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11O4P.C5H9N2/c1-3-5-9-11(7,8)10-6-4-2;1-6-3-4-7(2)5-6/h3-4H,1-2,5-6H2,(H,7,8);3-5H,1-2H3/q;+1/p-1.
What are the key properties of bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium?
bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium has a molecular weight of 274.26 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium is sourced from PubChem (CID 87765148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).