bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid

C14H19N2O4P+2 — CID 22943279

IUPACbis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid
SMILESC[n+]1ccc(CP(=O)(O)Cc2cc[n+](C)cc2O)c(O)c1
InChIInChI=1S/C14H17N2O4P/c1-15-5-3-11(13(17)7-15)9-21(19,20)10-12-4-6-16(2)8-14(12)18/h3-8H,9-10H2,1-2H3,(H-2,17,18,19,20)/p+2
InChIKeyAODIXTLZIQIOSX-UHFFFAOYSA-P
MW310.29 g/mol
LogP0.72
Rot. Bonds4

About bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid

bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid (PubChem CID 22943279) has the molecular formula C14H19N2O4P+2 and a molecular weight of 310.29 g/mol. Its IUPAC name is bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid.

Molecular Properties

Compound Namebis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid
PubChem CID22943279
Molecular FormulaC14H19N2O4P+2
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC Namebis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid
SMILESC[n+]1ccc(CP(=O)(O)Cc2cc[n+](C)cc2O)c(O)c1
InChIInChI=1S/C14H17N2O4P/c1-15-5-3-11(13(17)7-15)9-21(19,20)10-12-4-6-16(2)8-14(12)18/h3-8H,9-10H2,1-2H3,(H-2,17,18,19,20)/p+2
InChIKeyAODIXTLZIQIOSX-UHFFFAOYSA-P
XLogP0.72
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 50.72
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 bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid?
The IUPAC name of bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid (CID 22943279) is bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid.
What is the SMILES notation for bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid?
The canonical SMILES for bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid is C[n+]1ccc(CP(=O)(O)Cc2cc[n+](C)cc2O)c(O)c1.
What is the InChIKey of bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid?
The InChIKey is AODIXTLZIQIOSX-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H17N2O4P/c1-15-5-3-11(13(17)7-15)9-21(19,20)10-12-4-6-16(2)8-14(12)18/h3-8H,9-10H2,1-2H3,(H-2,17,18,19,20)/p+2.
What are the key properties of bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid?
bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid has a molecular weight of 310.29 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid is sourced from PubChem (CID 22943279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).