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

C9H15NO6P2 — CID 24905459

IUPAC[2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCC[n+]1cccc(CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C9H15NO6P2/c1-2-10-5-3-4-8(7-10)6-9(17(11,12)13)18(14,15)16/h3-5,7,9H,2,6H2,1H3,(H3-,11,12,13,14,15,16)
InChIKeyNVJICGBSTIVXGC-UHFFFAOYSA-N
MW295.17 g/mol
LogP-0.41
Rot. Bonds5

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

[2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 24905459) has the molecular formula C9H15NO6P2 and a molecular weight of 295.17 g/mol. Its IUPAC name is [2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID24905459
Molecular FormulaC9H15NO6P2
Molecular Weight295.17 g/mol
Exact Mass295.04
IUPAC Name[2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCC[n+]1cccc(CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C9H15NO6P2/c1-2-10-5-3-4-8(7-10)6-9(17(11,12)13)18(14,15)16/h3-5,7,9H,2,6H2,1H3,(H3-,11,12,13,14,15,16)
InChIKeyNVJICGBSTIVXGC-UHFFFAOYSA-N
XLogP-0.41
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate (CID 24905459) is [2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate is CC[n+]1cccc(CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is NVJICGBSTIVXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6P2/c1-2-10-5-3-4-8(7-10)6-9(17(11,12)13)18(14,15)16/h3-5,7,9H,2,6H2,1H3,(H3-,11,12,13,14,15,16).
What are the key properties of [2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
[2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 295.17 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 24905459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).