hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate

C15H27NO6P2 — CID 25023869

IUPAChydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESCCCCCCCCc1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)cc1
InChIInChI=1S/C15H27NO6P2/c1-2-3-4-5-6-7-8-14-9-11-16(12-10-14)13-15(23(17,18)19)24(20,21)22/h9-12,15H,2-8,13H2,1H3,(H3-,17,18,19,20,21,22)
InChIKeyPACFVAFKZHUPEN-UHFFFAOYSA-N
MW379.33 g/mol
LogP1.93
Rot. Bonds11

About hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate

hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate (PubChem CID 25023869) has the molecular formula C15H27NO6P2 and a molecular weight of 379.33 g/mol. Its IUPAC name is hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate
PubChem CID25023869
Molecular FormulaC15H27NO6P2
Molecular Weight379.33 g/mol
Exact Mass379.13
IUPAC Namehydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESCCCCCCCCc1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)cc1
InChIInChI=1S/C15H27NO6P2/c1-2-3-4-5-6-7-8-14-9-11-16(12-10-14)13-15(23(17,18)19)24(20,21)22/h9-12,15H,2-8,13H2,1H3,(H3-,17,18,19,20,21,22)
InChIKeyPACFVAFKZHUPEN-UHFFFAOYSA-N
XLogP1.93
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 51.93
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 hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate (CID 25023869) is hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate is CCCCCCCCc1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)cc1.
What is the InChIKey of hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
The InChIKey is PACFVAFKZHUPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6P2/c1-2-3-4-5-6-7-8-14-9-11-16(12-10-14)13-15(23(17,18)19)24(20,21)22/h9-12,15H,2-8,13H2,1H3,(H3-,17,18,19,20,21,22).
What are the key properties of hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate has a molecular weight of 379.33 g/mol, XLogP of 1.93, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-(4-octylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 25023869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).