4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline

C21H29N2+ — CID 122579493

IUPAC4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
SMILESCCCC[n+]1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C21H29N2/c1-4-7-16-22-17-14-20(15-18-22)9-8-19-10-12-21(13-11-19)23(5-2)6-3/h8-15,17-18H,4-7,16H2,1-3H3/q+1
InChIKeyDYDBHDWWVUNFGK-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.79
Rot. Bonds8

About 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline

4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline (PubChem CID 122579493) has the molecular formula C21H29N2+ and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
PubChem CID122579493
Molecular FormulaC21H29N2+
Molecular Weight309.48 g/mol
Exact Mass309.23
IUPAC Name4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
SMILESCCCC[n+]1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C21H29N2/c1-4-7-16-22-17-14-20(15-18-22)9-8-19-10-12-21(13-11-19)23(5-2)6-3/h8-15,17-18H,4-7,16H2,1-3H3/q+1
InChIKeyDYDBHDWWVUNFGK-UHFFFAOYSA-N
XLogP4.79
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978
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-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 75984107
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide
CID 11525775
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline (CID 122579493) is 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline is CCCC[n+]1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline?
The InChIKey is DYDBHDWWVUNFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2/c1-4-7-16-22-17-14-20(15-18-22)9-8-19-10-12-21(13-11-19)23(5-2)6-3/h8-15,17-18H,4-7,16H2,1-3H3/q+1.
What are the key properties of 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline?
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline has a molecular weight of 309.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 122579493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).