4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline

C34H55N2+ — CID 177463261

IUPAC4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
SMILESCCCCCCCCCCCCCCCCCCN(C)c1ccc(/C=C/c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C34H55N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-35(3)34-25-23-32(24-26-34)21-22-33-27-30-36(5-2)31-28-33/h21-28,30-31H,4-20,29H2,1-3H3/q+1
InChIKeyQIQDEUHXAALOFQ-UHFFFAOYSA-N
MW491.83 g/mol
LogP9.86
Rot. Bonds21

About 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline

4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline (PubChem CID 177463261) has the molecular formula C34H55N2+ and a molecular weight of 491.83 g/mol. Its IUPAC name is 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline.

Molecular Properties

Compound Name4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
PubChem CID177463261
Molecular FormulaC34H55N2+
Molecular Weight491.83 g/mol
Exact Mass491.44
IUPAC Name4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
SMILESCCCCCCCCCCCCCCCCCCN(C)c1ccc(/C=C/c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C34H55N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-35(3)34-25-23-32(24-26-34)21-22-33-27-30-36(5-2)31-28-33/h21-28,30-31H,4-20,29H2,1-3H3/q+1
InChIKeyQIQDEUHXAALOFQ-UHFFFAOYSA-N
XLogP9.86
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 59.86
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-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-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[3-[3-[4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyldisulfanyl]propyl]-N-methylaniline
CID 76595638
N-methyl-N-octyl-4-(2-pyridin-4-ylethenyl)aniline
CID 71341716
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
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-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline?
The IUPAC name of 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline (CID 177463261) is 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline.
What is the SMILES notation for 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline?
The canonical SMILES for 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline is CCCCCCCCCCCCCCCCCCN(C)c1ccc(/C=C/c2cc[n+](CC)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline?
The InChIKey is QIQDEUHXAALOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-35(3)34-25-23-32(24-26-34)21-22-33-27-30-36(5-2)31-28-33/h21-28,30-31H,4-20,29H2,1-3H3/q+1.
What are the key properties of 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline?
4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline has a molecular weight of 491.83 g/mol, XLogP of 9.86, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline is sourced from PubChem (CID 177463261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).