N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline

C20H27N2+ — CID 76565847

IUPACN,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H27N2/c1-4-5-6-15-22-16-13-19(14-17-22)8-7-18-9-11-20(12-10-18)21(2)3/h7-14,16-17H,4-6,15H2,1-3H3/q+1
InChIKeyQLRNORIKBAVCDF-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.40
Rot. Bonds7

About N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline

N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline (PubChem CID 76565847) has the molecular formula C20H27N2+ and a molecular weight of 295.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
PubChem CID76565847
Molecular FormulaC20H27N2+
Molecular Weight295.45 g/mol
Exact Mass295.22
IUPAC NameN,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H27N2/c1-4-5-6-15-22-16-13-19(14-17-22)8-7-18-9-11-20(12-10-18)21(2)3/h7-14,16-17H,4-6,15H2,1-3H3/q+1
InChIKeyQLRNORIKBAVCDF-UHFFFAOYSA-N
XLogP4.40
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.40
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

4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
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
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
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
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-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline (CID 76565847) is N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline is CCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is QLRNORIKBAVCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2/c1-4-5-6-15-22-16-13-19(14-17-22)8-7-18-9-11-20(12-10-18)21(2)3/h7-14,16-17H,4-6,15H2,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline?
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 295.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 76565847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).