2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate

C17H20N2O5S — CID 3114812

IUPAC2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate
SMILESCC(=O)Nc1ccc(OCC[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C17H20N2O5S/c1-14(20)18-16-2-4-17(5-3-16)24-12-11-19-9-6-15(7-10-19)8-13-25(21,22)23/h2-7,9-10H,8,11-13H2,1H3,(H-,18,20,21,22,23)
InChIKeyTVAYQJDDDOSXSP-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.10
Rot. Bonds8

About 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate

2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate (PubChem CID 3114812) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate
PubChem CID3114812
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate
SMILESCC(=O)Nc1ccc(OCC[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C17H20N2O5S/c1-14(20)18-16-2-4-17(5-3-16)24-12-11-19-9-6-15(7-10-19)8-13-25(21,22)23/h2-7,9-10H,8,11-13H2,1H3,(H-,18,20,21,22,23)
InChIKeyTVAYQJDDDOSXSP-UHFFFAOYSA-N
XLogP1.10
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate?
The IUPAC name of 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate (CID 3114812) is 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate.
What is the SMILES notation for 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate?
The canonical SMILES for 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate is CC(=O)Nc1ccc(OCC[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate?
The InChIKey is TVAYQJDDDOSXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-14(20)18-16-2-4-17(5-3-16)24-12-11-19-9-6-15(7-10-19)8-13-25(21,22)23/h2-7,9-10H,8,11-13H2,1H3,(H-,18,20,21,22,23).
What are the key properties of 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate?
2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate has a molecular weight of 364.42 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-acetamidophenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonate is sourced from PubChem (CID 3114812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).