1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium

C13H13NO3 — CID 122456025

IUPAC1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium
SMILES[O-][n+]1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C13H13NO3/c15-14-8-6-13(7-9-14)17-11-10-16-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyFPLSILOEFYIQFL-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.78
Rot. Bonds5

About 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium

1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium (PubChem CID 122456025) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium
PubChem CID122456025
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium
SMILES[O-][n+]1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C13H13NO3/c15-14-8-6-13(7-9-14)17-11-10-16-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyFPLSILOEFYIQFL-UHFFFAOYSA-N
XLogP1.78
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethylmercury
CID 163598363
1-oxido-4-tridecoxypyridin-1-ium
CID 139607437
CID 58544227
CID 58544227
2-phenoxyethyl hypobromite
CID 139931807
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
lead(2+);2-phenoxyethyl phosphite
CID 88782126
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
hydroxy-oxo-(2-phenoxyethoxy)phosphanium
CID 126570180
N-(2-phenoxyethoxy)methanamine
CID 117126931
1-(12-phenoxydodecyl)pyridin-1-ium
CID 102367182
3-phenoxypropane-1-thiol
CID 18792707
CID 161224902
CID 161224902

Frequently Asked Questions

What is the IUPAC name of 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium?
The IUPAC name of 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium (CID 122456025) is 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium.
What is the SMILES notation for 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium?
The canonical SMILES for 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium is [O-][n+]1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium?
The InChIKey is FPLSILOEFYIQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-14-8-6-13(7-9-14)17-11-10-16-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium?
1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium has a molecular weight of 231.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium is sourced from PubChem (CID 122456025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).