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

C17H31NO6P2 — CID 25023864

IUPAC[2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C17H31NO6P2/c1-2-3-4-5-6-7-8-9-11-16-12-10-13-18(14-16)15-17(25(19,20)21)26(22,23)24/h10,12-14,17H,2-9,11,15H2,1H3,(H3-,19,20,21,22,23,24)
InChIKeyCKVZALDMCXZCGA-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.71
Rot. Bonds13

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

[2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023864) has the molecular formula C17H31NO6P2 and a molecular weight of 407.38 g/mol. Its IUPAC name is [2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023864
Molecular FormulaC17H31NO6P2
Molecular Weight407.38 g/mol
Exact Mass407.16
IUPAC Name[2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C17H31NO6P2/c1-2-3-4-5-6-7-8-9-11-16-12-10-13-18(14-16)15-17(25(19,20)21)26(22,23)24/h10,12-14,17H,2-9,11,15H2,1H3,(H3-,19,20,21,22,23,24)
InChIKeyCKVZALDMCXZCGA-UHFFFAOYSA-N
XLogP2.71
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.71
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-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (CID 25023864) is [2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is CCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is CKVZALDMCXZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6P2/c1-2-3-4-5-6-7-8-9-11-16-12-10-13-18(14-16)15-17(25(19,20)21)26(22,23)24/h10,12-14,17H,2-9,11,15H2,1H3,(H3-,19,20,21,22,23,24).
What are the key properties of [2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
[2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 407.38 g/mol, XLogP of 2.71, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-decylpyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).