4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

C23H26N3O+ — CID 177479244

IUPAC4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cccc[n+]2CCOc2ccc(N)cc2)cc1
InChIInChI=1S/C23H26N3O/c1-25(2)21-11-6-19(7-12-21)8-13-22-5-3-4-16-26(22)17-18-27-23-14-9-20(24)10-15-23/h3-16H,17-18,24H2,1-2H3/q+1
InChIKeyLRRWTNZKAUHWEG-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.87
Rot. Bonds7

About 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 177479244) has the molecular formula C23H26N3O+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID177479244
Molecular FormulaC23H26N3O+
Molecular Weight360.48 g/mol
Exact Mass360.21
IUPAC Name4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cccc[n+]2CCOc2ccc(N)cc2)cc1
InChIInChI=1S/C23H26N3O/c1-25(2)21-11-6-19(7-12-21)8-13-22-5-3-4-16-26(22)17-18-27-23-14-9-20(24)10-15-23/h3-16H,17-18,24H2,1-2H3/q+1
InChIKeyLRRWTNZKAUHWEG-UHFFFAOYSA-N
XLogP3.87
TPSA42.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
4-[(E)-2-[4-[2-[2-[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]ethoxy]ethoxy]phenyl]ethenyl]aniline
CID 154936794
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethylsulfanyl-[2-[[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]amino]ethyl]sulfanium
CID 163761981
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
3-[2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetyl]oxypropyl-[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]azanium
CID 143547134
3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate
CID 143547135
bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane
CID 143546824

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 177479244) is 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2cccc[n+]2CCOc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is LRRWTNZKAUHWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O/c1-25(2)21-11-6-19(7-12-21)8-13-22-5-3-4-16-26(22)17-18-27-23-14-9-20(24)10-15-23/h3-16H,17-18,24H2,1-2H3/q+1.
What are the key properties of 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 360.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 177479244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).