dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine

C12H15N2O4P — CID 24844771

IUPACdihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine
SMILESO=P([O-])(O)O.c1cc[n+](CCc2ccccn2)cc1
InChIInChI=1S/C12H13N2.H3O4P/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12;1-5(2,3)4/h1-6,8-10H,7,11H2;(H3,1,2,3,4)/q+1;/p-1
InChIKeyWMOUKXZVZALMKS-UHFFFAOYSA-M
MW282.24 g/mol
LogP0.05
Rot. Bonds3

About dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine

dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine (PubChem CID 24844771) has the molecular formula C12H15N2O4P and a molecular weight of 282.24 g/mol. Its IUPAC name is dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine.

Molecular Properties

Compound Namedihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine
PubChem CID24844771
Molecular FormulaC12H15N2O4P
Molecular Weight282.24 g/mol
Exact Mass282.08
IUPAC Namedihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine
SMILESO=P([O-])(O)O.c1cc[n+](CCc2ccccn2)cc1
InChIInChI=1S/C12H13N2.H3O4P/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12;1-5(2,3)4/h1-6,8-10H,7,11H2;(H3,1,2,3,4)/q+1;/p-1
InChIKeyWMOUKXZVZALMKS-UHFFFAOYSA-M
XLogP0.05
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
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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Related Compounds

1-dodecylpyridin-1-ium;2-hexadecylpyridine
CID 175400834
[phosphonomethyl(2-pyridin-2-ylethyl)amino]methylphosphonic acid
CID 15290103
4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride
CID 43835692
N-methyl-N-phenyl-(2-pyridin-2-ylethoxy)phosphonamidic acid
CID 130417323
dicopper;tetrakis(hydroxy(pyridin-2-yl)phosphinate)
CID 139152529
1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile
CID 21315550
6-pyridin-2-ylhexanoate
CID 7109691
tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol
CID 172750109
acetic acid;2-propylpyridine;hydrobromide
CID 70094168
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
piperidin-1-ium-1-ylmethyl(2-pyridin-2-ylethyl)phosphinic acid
CID 4217393

Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine?
The IUPAC name of dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine (CID 24844771) is dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine.
What is the SMILES notation for dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine?
The canonical SMILES for dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine is O=P([O-])(O)O.c1cc[n+](CCc2ccccn2)cc1.
What is the InChIKey of dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine?
The InChIKey is WMOUKXZVZALMKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2.H3O4P/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12;1-5(2,3)4/h1-6,8-10H,7,11H2;(H3,1,2,3,4)/q+1;/p-1.
What are the key properties of dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine?
dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine has a molecular weight of 282.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine is sourced from PubChem (CID 24844771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).