(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid

C13H15NO3P+ — CID 14787580

IUPAC(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid
SMILESO=P(O)(O)Cc1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C13H14NO3P/c15-18(16,17)11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H-,15,16,17)/p+1
InChIKeyZOXZVGVJGDFCLT-UHFFFAOYSA-O
MW264.24 g/mol
LogP1.70
Rot. Bonds4

About (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid

(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid (PubChem CID 14787580) has the molecular formula C13H15NO3P+ and a molecular weight of 264.24 g/mol. Its IUPAC name is (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid.

Molecular Properties

Compound Name(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid
PubChem CID14787580
Molecular FormulaC13H15NO3P+
Molecular Weight264.24 g/mol
Exact Mass264.08
IUPAC Name(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid
SMILESO=P(O)(O)Cc1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C13H14NO3P/c15-18(16,17)11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H-,15,16,17)/p+1
InChIKeyZOXZVGVJGDFCLT-UHFFFAOYSA-O
XLogP1.70
TPSA61.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
CID 121289853
2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 118617596
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
2-(1-benzylpyridin-1-ium-4-yl)ethanol
CID 153354325
[4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide
CID 159591586
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate
CID 139731194
1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
CID 54274280
1-benzylpyridin-1-ium-4-carboxamide iodide
CID 19829097

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid?
The IUPAC name of (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid (CID 14787580) is (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid.
What is the SMILES notation for (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid?
The canonical SMILES for (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid is O=P(O)(O)Cc1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid?
The InChIKey is ZOXZVGVJGDFCLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14NO3P/c15-18(16,17)11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H-,15,16,17)/p+1.
What are the key properties of (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid?
(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid has a molecular weight of 264.24 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyridin-1-ium-4-yl)methylphosphonic acid is sourced from PubChem (CID 14787580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).