2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

C20H23N2O3P+2 — CID 175551397

IUPAC2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCC[n+]1ccc(-c2ccc(-c3cc[n+](CCP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C20H21N2O3P/c1-2-21-11-7-19(8-12-21)17-3-5-18(6-4-17)20-9-13-22(14-10-20)15-16-26(23,24)25/h3-14H,2,15-16H2,1H3/p+2
InChIKeyKYRZNRUZYAFFMF-UHFFFAOYSA-P
MW370.39 g/mol
LogP2.79
Rot. Bonds6

About 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 175551397) has the molecular formula C20H23N2O3P+2 and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID175551397
Molecular FormulaC20H23N2O3P+2
Molecular Weight370.39 g/mol
Exact Mass370.14
IUPAC Name2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCC[n+]1ccc(-c2ccc(-c3cc[n+](CCP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C20H21N2O3P/c1-2-21-11-7-19(8-12-21)17-3-5-18(6-4-17)20-9-13-22(14-10-20)15-16-26(23,24)25/h3-14H,2,15-16H2,1H3/p+2
InChIKeyKYRZNRUZYAFFMF-UHFFFAOYSA-P
XLogP2.79
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.79
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

2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 121289801
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-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 170901094
8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid
CID 130309301
8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid
CID 121289808
ethanol;1-ethyl-4-methylpyridin-1-ium
CID 91117915
ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium
CID 142013032
1-ethyl-4-methylpyridin-1-ium bromide
CID 14358228
[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate
CID 18683036
2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 158137042
[4-[[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenyl-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
CID 121289785

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 175551397) is 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is CC[n+]1ccc(-c2ccc(-c3cc[n+](CCP(=O)(O)O)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is KYRZNRUZYAFFMF-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H21N2O3P/c1-2-21-11-7-19(8-12-21)17-3-5-18(6-4-17)20-9-13-22(14-10-20)15-16-26(23,24)25/h3-14H,2,15-16H2,1H3/p+2.
What are the key properties of 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 370.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 175551397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).