4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline

C31H49N2+ — CID 4166459

IUPAC4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C31H49N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-33-27-24-30(25-28-33)19-18-29-20-22-31(23-21-29)32(2)3/h18-25,27-28H,4-17,26H2,1-3H3/q+1
InChIKeyZDKRXBKIYXWTIR-UHFFFAOYSA-N
MW449.75 g/mol
LogP8.69
Rot. Bonds18

About 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline

4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 4166459) has the molecular formula C31H49N2+ and a molecular weight of 449.75 g/mol. Its IUPAC name is 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
PubChem CID4166459
Molecular FormulaC31H49N2+
Molecular Weight449.75 g/mol
Exact Mass449.39
IUPAC Name4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C31H49N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-33-27-24-30(25-28-33)19-18-29-20-22-31(23-21-29)32(2)3/h18-25,27-28H,4-17,26H2,1-3H3/q+1
InChIKeyZDKRXBKIYXWTIR-UHFFFAOYSA-N
XLogP8.69
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.75
LogP ≤ 58.69
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-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
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-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
CID 91006183
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
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
1-decyl-N,N-dimethylpyridin-1-ium-4-amine iodide
CID 71323910
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline (CID 4166459) is 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline is CCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is ZDKRXBKIYXWTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-33-27-24-30(25-28-33)19-18-29-20-22-31(23-21-29)32(2)3/h18-25,27-28H,4-17,26H2,1-3H3/q+1.
What are the key properties of 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline?
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 449.75 g/mol, XLogP of 8.69, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 4166459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).