N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide

C39H65IN2 — CID 157330184

IUPACN,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C=Cc2cc[n+](CC)cc2)cc1.[I-]
InChIInChI=1S/C39H65N2.HI/c1-4-7-9-11-13-15-17-19-21-23-33-41(34-24-22-20-18-16-14-12-10-8-5-2)39-29-27-37(28-30-39)25-26-38-31-35-40(6-3)36-32-38;/h25-32,35-36H,4-24,33-34H2,1-3H3;1H/q+1;/p-1
InChIKeyBFESHHYRTDVMNU-UHFFFAOYSA-M
MW688.87 g/mol
LogP8.82
Rot. Bonds26

About N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide

N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide (PubChem CID 157330184) has the molecular formula C39H65IN2 and a molecular weight of 688.87 g/mol. Its IUPAC name is N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
PubChem CID157330184
Molecular FormulaC39H65IN2
Molecular Weight688.87 g/mol
Exact Mass688.42
IUPAC NameN,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C=Cc2cc[n+](CC)cc2)cc1.[I-]
InChIInChI=1S/C39H65N2.HI/c1-4-7-9-11-13-15-17-19-21-23-33-41(34-24-22-20-18-16-14-12-10-8-5-2)39-29-27-37(28-30-39)25-26-38-31-35-40(6-3)36-32-38;/h25-32,35-36H,4-24,33-34H2,1-3H3;1H/q+1;/p-1
InChIKeyBFESHHYRTDVMNU-UHFFFAOYSA-M
XLogP8.82
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 58.82
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
CID 177463261
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate
CID 88596526
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-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-dibutyl-4-[2-[1-[11-[11-[4-[2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]undecyldisulfanyl]undecyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 76565832

Frequently Asked Questions

What is the IUPAC name of N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
The IUPAC name of N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide (CID 157330184) is N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide.
What is the SMILES notation for N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
The canonical SMILES for N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C=Cc2cc[n+](CC)cc2)cc1.[I-].
What is the InChIKey of N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
The InChIKey is BFESHHYRTDVMNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H65N2.HI/c1-4-7-9-11-13-15-17-19-21-23-33-41(34-24-22-20-18-16-14-12-10-8-5-2)39-29-27-37(28-30-39)25-26-38-31-35-40(6-3)36-32-38;/h25-32,35-36H,4-24,33-34H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide has a molecular weight of 688.87 g/mol, XLogP of 8.82, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide is sourced from PubChem (CID 157330184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).