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

C13H23NO6P2 — CID 25023892

IUPAC[2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C13H23NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-5,7,11H2,1H3,(H3-,15,16,17,18,19,20)
InChIKeyZCVGKIMKEYSBKN-UHFFFAOYSA-N
MW351.28 g/mol
LogP1.15
Rot. Bonds9

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

[2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023892) has the molecular formula C13H23NO6P2 and a molecular weight of 351.28 g/mol. Its IUPAC name is [2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023892
Molecular FormulaC13H23NO6P2
Molecular Weight351.28 g/mol
Exact Mass351.10
IUPAC Name[2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C13H23NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-5,7,11H2,1H3,(H3-,15,16,17,18,19,20)
InChIKeyZCVGKIMKEYSBKN-UHFFFAOYSA-N
XLogP1.15
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (CID 25023892) is [2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is CCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is ZCVGKIMKEYSBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-5,7,11H2,1H3,(H3-,15,16,17,18,19,20).
What are the key properties of [2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
[2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 351.28 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hexylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).