[2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate

C7H14N2O6P2 — CID 71624189

IUPAC[2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C7H14N2O6P2/c1-2-8-3-4-9(6-8)5-7(16(10,11)12)17(13,14)15/h3-4,6-7H,2,5H2,1H3,(H3-,10,11,12,13,14,15)
InChIKeyTVTQXNKRCUTKNG-UHFFFAOYSA-N
MW284.15 g/mol
LogP-1.15
Rot. Bonds5

About [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate

[2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 71624189) has the molecular formula C7H14N2O6P2 and a molecular weight of 284.15 g/mol. Its IUPAC name is [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID71624189
Molecular FormulaC7H14N2O6P2
Molecular Weight284.15 g/mol
Exact Mass284.03
IUPAC Name[2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C7H14N2O6P2/c1-2-8-3-4-9(6-8)5-7(16(10,11)12)17(13,14)15/h3-4,6-7H,2,5H2,1H3,(H3-,10,11,12,13,14,15)
InChIKeyTVTQXNKRCUTKNG-UHFFFAOYSA-N
XLogP-1.15
TPSA126.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (CID 71624189) is [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is CCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is TVTQXNKRCUTKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6P2/c1-2-8-3-4-9(6-8)5-7(16(10,11)12)17(13,14)15/h3-4,6-7H,2,5H2,1H3,(H3-,10,11,12,13,14,15).
What are the key properties of [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
[2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 284.15 g/mol, XLogP of -1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 71624189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).