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

C39H65N2+ — CID 177391959

IUPAC4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C39H65N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34-40-35-32-38(33-36-40)27-26-37-28-30-39(31-29-37)41(5-2)6-3/h26-33,35-36H,4-25,34H2,1-3H3/q+1
InChIKeyVBTWJIILNGHZNS-UHFFFAOYSA-N
MW561.96 g/mol
LogP11.81
Rot. Bonds26

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

4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline (PubChem CID 177391959) has the molecular formula C39H65N2+ and a molecular weight of 561.96 g/mol. Its IUPAC name is 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
PubChem CID177391959
Molecular FormulaC39H65N2+
Molecular Weight561.96 g/mol
Exact Mass561.51
IUPAC Name4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C39H65N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34-40-35-32-38(33-36-40)27-26-37-28-30-39(31-29-37)41(5-2)6-3/h26-33,35-36H,4-25,34H2,1-3H3/q+1
InChIKeyVBTWJIILNGHZNS-UHFFFAOYSA-N
XLogP11.81
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 511.81
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
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
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline (CID 177391959) is 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline is CCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline?
The InChIKey is VBTWJIILNGHZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34-40-35-32-38(33-36-40)27-26-37-28-30-39(31-29-37)41(5-2)6-3/h26-33,35-36H,4-25,34H2,1-3H3/q+1.
What are the key properties of 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline?
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline has a molecular weight of 561.96 g/mol, XLogP of 11.81, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 177391959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).