piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid

C13H22N2O2P+ — CID 4217393

IUPACpiperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid
SMILESO=P(O)(CCc1ccccn1)C[NH+]1CCCCC1
InChIInChI=1S/C13H21N2O2P/c16-18(17,12-15-9-4-1-5-10-15)11-7-13-6-2-3-8-14-13/h2-3,6,8H,1,4-5,7,9-12H2,(H,16,17)/p+1
InChIKeyDXMGXSLERYJGTB-UHFFFAOYSA-O
MW269.30 g/mol
LogP0.92
Rot. Bonds5

About piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid

piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid (PubChem CID 4217393) has the molecular formula C13H22N2O2P+ and a molecular weight of 269.30 g/mol. Its IUPAC name is piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid.

Molecular Properties

Compound Namepiperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid
PubChem CID4217393
Molecular FormulaC13H22N2O2P+
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namepiperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid
SMILESO=P(O)(CCc1ccccn1)C[NH+]1CCCCC1
InChIInChI=1S/C13H21N2O2P/c16-18(17,12-15-9-4-1-5-10-15)11-7-13-6-2-3-8-14-13/h2-3,6,8H,1,4-5,7,9-12H2,(H,16,17)/p+1
InChIKeyDXMGXSLERYJGTB-UHFFFAOYSA-O
XLogP0.92
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[phosphonomethyl(2-pyridin-2-ylethyl)amino]methylphosphonic acid
CID 15290103
2-(2-diethoxyphosphorylethyl)pyridine
CID 11128503
1-(2-pyridin-2-ylethyl)piperazine-1,4-diium
CID 7009455
dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine
CID 24844771
[1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid
CID 19776440
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
N-methyl-N-phenyl-(2-pyridin-2-ylethoxy)phosphonamidic acid
CID 130417323
N-cycloheptyl-3-pyridin-2-ylpropanamide
CID 110389210
[[bis(pyridin-2-ylmethyl)amino]methyl-hydroxyphosphoryl]methyl-hydroxy-oxophosphanium
CID 139178486
1-cyclohexyl-4-pyridin-2-ylbutan-2-one
CID 105089148
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid
CID 18472794

Frequently Asked Questions

What is the IUPAC name of piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid?
The IUPAC name of piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid (CID 4217393) is piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid.
What is the SMILES notation for piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid?
The canonical SMILES for piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid is O=P(O)(CCc1ccccn1)C[NH+]1CCCCC1.
What is the InChIKey of piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid?
The InChIKey is DXMGXSLERYJGTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N2O2P/c16-18(17,12-15-9-4-1-5-10-15)11-7-13-6-2-3-8-14-13/h2-3,6,8H,1,4-5,7,9-12H2,(H,16,17)/p+1.
What are the key properties of piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid?
piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid has a molecular weight of 269.30 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid is sourced from PubChem (CID 4217393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).