1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid

C13H17N2O3P+2 — CID 67417668

IUPAC1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCC([n+]1ccc(-c2cc[n+](C)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C13H15N2O3P/c1-11(19(16,17)18)15-9-5-13(6-10-15)12-3-7-14(2)8-4-12/h3-11H,1-2H3/p+2
InChIKeyLEABIZVWXSWFSZ-UHFFFAOYSA-P
MW280.26 g/mol
LogP1.16
Rot. Bonds3

About 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid

1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 67417668) has the molecular formula C13H17N2O3P+2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID67417668
Molecular FormulaC13H17N2O3P+2
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCC([n+]1ccc(-c2cc[n+](C)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C13H15N2O3P/c1-11(19(16,17)18)15-9-5-13(6-10-15)12-3-7-14(2)8-4-12/h3-11H,1-2H3/p+2
InChIKeyLEABIZVWXSWFSZ-UHFFFAOYSA-P
XLogP1.16
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.16
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'}

Analyze 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid (CID 67417668) is 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid is CC([n+]1ccc(-c2cc[n+](C)cc2)cc1)P(=O)(O)O.
What is the InChIKey of 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is LEABIZVWXSWFSZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H15N2O3P/c1-11(19(16,17)18)15-9-5-13(6-10-15)12-3-7-14(2)8-4-12/h3-11H,1-2H3/p+2.
What are the key properties of 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid?
1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 280.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 67417668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).