4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline

C43H71N2+ — CID 88596578

IUPAC4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)c1ccc(C#Cc2cc[n+](CC)cc2)cc1
InChIInChI=1S/C43H71N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-37-45(38-28-26-24-22-20-18-16-14-12-10-8-5-2)43-33-31-41(32-34-43)29-30-42-35-39-44(6-3)40-36-42/h31-36,39-40H,4-28,37-38H2,1-3H3/q+1
InChIKeyCSVGTZCLNVSQFY-UHFFFAOYSA-N
MW616.06 g/mol
LogP12.60
Rot. Bonds28

About 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline

4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline (PubChem CID 88596578) has the molecular formula C43H71N2+ and a molecular weight of 616.06 g/mol. Its IUPAC name is 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline.

Molecular Properties

Compound Name4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline
PubChem CID88596578
Molecular FormulaC43H71N2+
Molecular Weight616.06 g/mol
Exact Mass615.56
IUPAC Name4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)c1ccc(C#Cc2cc[n+](CC)cc2)cc1
InChIInChI=1S/C43H71N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-37-45(38-28-26-24-22-20-18-16-14-12-10-8-5-2)43-33-31-41(32-34-43)29-30-42-35-39-44(6-3)40-36-42/h31-36,39-40H,4-28,37-38H2,1-3H3/q+1
InChIKeyCSVGTZCLNVSQFY-UHFFFAOYSA-N
XLogP12.60
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.06
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
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
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline
CID 102578784
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
N,N-diheptyl-4-methylaniline
CID 20558578
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide
CID 158707807
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline?
The IUPAC name of 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline (CID 88596578) is 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline.
What is the SMILES notation for 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline?
The canonical SMILES for 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline is CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)c1ccc(C#Cc2cc[n+](CC)cc2)cc1.
What is the InChIKey of 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline?
The InChIKey is CSVGTZCLNVSQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-37-45(38-28-26-24-22-20-18-16-14-12-10-8-5-2)43-33-31-41(32-34-43)29-30-42-35-39-44(6-3)40-36-42/h31-36,39-40H,4-28,37-38H2,1-3H3/q+1.
What are the key properties of 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline?
4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline has a molecular weight of 616.06 g/mol, XLogP of 12.60, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline is sourced from PubChem (CID 88596578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).