N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate

C37H62N2O4S — CID 88596526

IUPACN,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate
SMILESCCCCCCCCCCN(CCCCCCCCCC)c1ccc(/C=C/c2cc[n+](CC)cc2)cc1.CCOS(=O)(=O)[O-]
InChIInChI=1S/C35H57N2.C2H6O4S/c1-4-7-9-11-13-15-17-19-29-37(30-20-18-16-14-12-10-8-5-2)35-25-23-33(24-26-35)21-22-34-27-31-36(6-3)32-28-34;1-2-6-7(3,4)5/h21-28,31-32H,4-20,29-30H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyAPERWPJNBUGOAP-UHFFFAOYSA-M
MW630.98 g/mol
LogP9.74
Rot. Bonds24

About N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate

N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate (PubChem CID 88596526) has the molecular formula C37H62N2O4S and a molecular weight of 630.98 g/mol. Its IUPAC name is N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate.

Molecular Properties

Compound NameN,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate
PubChem CID88596526
Molecular FormulaC37H62N2O4S
Molecular Weight630.98 g/mol
Exact Mass630.44
IUPAC NameN,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate
SMILESCCCCCCCCCCN(CCCCCCCCCC)c1ccc(/C=C/c2cc[n+](CC)cc2)cc1.CCOS(=O)(=O)[O-]
InChIInChI=1S/C35H57N2.C2H6O4S/c1-4-7-9-11-13-15-17-19-29-37(30-20-18-16-14-12-10-8-5-2)35-25-23-33(24-26-35)21-22-34-27-31-36(6-3)32-28-34;1-2-6-7(3,4)5/h21-28,31-32H,4-20,29-30H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyAPERWPJNBUGOAP-UHFFFAOYSA-M
XLogP9.74
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.98
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', '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-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
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
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-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
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
N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline
CID 59539913
4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 2733621
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

Frequently Asked Questions

What is the IUPAC name of N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate?
The IUPAC name of N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate (CID 88596526) is N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate.
What is the SMILES notation for N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate?
The canonical SMILES for N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate is CCCCCCCCCCN(CCCCCCCCCC)c1ccc(/C=C/c2cc[n+](CC)cc2)cc1.CCOS(=O)(=O)[O-].
What is the InChIKey of N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate?
The InChIKey is APERWPJNBUGOAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H57N2.C2H6O4S/c1-4-7-9-11-13-15-17-19-29-37(30-20-18-16-14-12-10-8-5-2)35-25-23-33(24-26-35)21-22-34-27-31-36(6-3)32-28-34;1-2-6-7(3,4)5/h21-28,31-32H,4-20,29-30H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate?
N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate has a molecular weight of 630.98 g/mol, XLogP of 9.74, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate is sourced from PubChem (CID 88596526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).