4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

C19H25N2O4S+ — CID 21344053

IUPAC4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCCN(O)c1ccc(/C=C/c2cc[n+](CCCCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C19H24N2O4S/c1-2-21(22)19-9-7-17(8-10-19)5-6-18-11-14-20(15-12-18)13-3-4-16-26(23,24)25/h5-12,14-15H,2-4,13,16H2,1H3,(H-,22,23,24,25)/p+1
InChIKeyITGZRAKFVJSFPE-UHFFFAOYSA-O
MW377.49 g/mol
LogP3.03
Rot. Bonds9

About 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 21344053) has the molecular formula C19H25N2O4S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID21344053
Molecular FormulaC19H25N2O4S+
Molecular Weight377.49 g/mol
Exact Mass377.15
IUPAC Name4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCCN(O)c1ccc(/C=C/c2cc[n+](CCCCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C19H24N2O4S/c1-2-21(22)19-9-7-17(8-10-19)5-6-18-11-14-20(15-12-18)13-3-4-16-26(23,24)25/h5-12,14-15H,2-4,13,16H2,1H3,(H-,22,23,24,25)/p+1
InChIKeyITGZRAKFVJSFPE-UHFFFAOYSA-O
XLogP3.03
TPSA81.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 2733621
4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 23568119
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 58598957
4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 91428537
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 21344053) is 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is CCN(O)c1ccc(/C=C/c2cc[n+](CCCCS(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is ITGZRAKFVJSFPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N2O4S/c1-2-21(22)19-9-7-17(8-10-19)5-6-18-11-14-20(15-12-18)13-3-4-16-26(23,24)25/h5-12,14-15H,2-4,13,16H2,1H3,(H-,22,23,24,25)/p+1.
What are the key properties of 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 377.49 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 21344053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).