2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate

C23H25NO5S — CID 46934828

IUPAC2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.COc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18NO.C7H8O4S/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;1-11-6-2-4-7(5-3-6)12(8,9)10/h4-13H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b10-7+;
InChIKeyILYHFOJCHIGZQQ-HCUGZAAXSA-M
MW427.52 g/mol
LogP3.68
Rot. Bonds6

About 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate

2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate (PubChem CID 46934828) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate.

Molecular Properties

Compound Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate
PubChem CID46934828
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.COc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18NO.C7H8O4S/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;1-11-6-2-4-7(5-3-6)12(8,9)10/h4-13H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b10-7+;
InChIKeyILYHFOJCHIGZQQ-HCUGZAAXSA-M
XLogP3.68
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
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-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate?
The IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate (CID 46934828) is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate.
What is the SMILES notation for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate?
The canonical SMILES for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate is CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.COc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate?
The InChIKey is ILYHFOJCHIGZQQ-HCUGZAAXSA-M. The full InChI is InChI=1S/C16H18NO.C7H8O4S/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;1-11-6-2-4-7(5-3-6)12(8,9)10/h4-13H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b10-7+;.
What are the key properties of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate?
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate has a molecular weight of 427.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methoxybenzenesulfonate is sourced from PubChem (CID 46934828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).