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

C22H24N2O4S — CID 46934831

IUPAC4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.Nc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18NO.C6H7NO3S/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;7-5-1-3-6(4-2-5)11(8,9)10/h4-13H,3H2,1-2H3;1-4H,7H2,(H,8,9,10)/q+1;/p-1/b10-7+;
InChIKeySYIBFNVDZIEQBP-HCUGZAAXSA-M
MW412.51 g/mol
LogP3.25
Rot. Bonds5

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

4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium (PubChem CID 46934831) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium
PubChem CID46934831
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.Nc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18NO.C6H7NO3S/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;7-5-1-3-6(4-2-5)11(8,9)10/h4-13H,3H2,1-2H3;1-4H,7H2,(H,8,9,10)/q+1;/p-1/b10-7+;
InChIKeySYIBFNVDZIEQBP-HCUGZAAXSA-M
XLogP3.25
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium (CID 46934831) is 4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium is CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.Nc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium?
The InChIKey is SYIBFNVDZIEQBP-HCUGZAAXSA-M. The full InChI is InChI=1S/C16H18NO.C6H7NO3S/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;7-5-1-3-6(4-2-5)11(8,9)10/h4-13H,3H2,1-2H3;1-4H,7H2,(H,8,9,10)/q+1;/p-1/b10-7+;.
What are the key properties of 4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium?
4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium has a molecular weight of 412.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 46934831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).