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

C7H14N2O7P2 — CID 71625849

IUPAC[2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C7H14N2O7P2/c1-2-8-3-4-9(6-8)5-7(10,17(11,12)13)18(14,15)16/h3-4,6,10H,2,5H2,1H3,(H3-,11,12,13,14,15,16)
InChIKeyDCXYDRCGDUSKLP-UHFFFAOYSA-N
MW300.14 g/mol
LogP-1.84
Rot. Bonds5

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

[2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 71625849) has the molecular formula C7H14N2O7P2 and a molecular weight of 300.14 g/mol. Its IUPAC name is [2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID71625849
Molecular FormulaC7H14N2O7P2
Molecular Weight300.14 g/mol
Exact Mass300.03
IUPAC Name[2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C7H14N2O7P2/c1-2-8-3-4-9(6-8)5-7(10,17(11,12)13)18(14,15)16/h3-4,6,10H,2,5H2,1H3,(H3-,11,12,13,14,15,16)
InChIKeyDCXYDRCGDUSKLP-UHFFFAOYSA-N
XLogP-1.84
TPSA146.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate (CID 71625849) is [2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate is CCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is DCXYDRCGDUSKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O7P2/c1-2-8-3-4-9(6-8)5-7(10,17(11,12)13)18(14,15)16/h3-4,6,10H,2,5H2,1H3,(H3-,11,12,13,14,15,16).
What are the key properties of [2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?
[2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 300.14 g/mol, XLogP of -1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 71625849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).