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

C64H100N4S2+2 — CID 76565832

IUPACN,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
SMILESCCCCN(CCCC)c1ccc(C=Cc2cc[n+](CCCCCCCCCCCSSCCCCCCCCCCC[n+]3ccc(C=Cc4ccc(N(CCCC)CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H100N4S2/c1-5-9-49-67(50-10-6-2)63-39-35-59(36-40-63)31-33-61-43-53-65(54-44-61)47-27-23-19-15-13-17-21-25-29-57-69-70-58-30-26-22-18-14-16-20-24-28-48-66-55-45-62(46-56-66)34-32-60-37-41-64(42-38-60)68(51-11-7-3)52-12-8-4/h31-46,53-56H,5-30,47-52,57-58H2,1-4H3/q+2
InChIKeyZSXHYVBTIDTNFY-UHFFFAOYSA-N
MW989.67 g/mol
LogP18.52
Rot. Bonds43

About 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

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 (PubChem CID 76565832) has the molecular formula C64H100N4S2+2 and a molecular weight of 989.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID76565832
Molecular FormulaC64H100N4S2+2
Molecular Weight989.67 g/mol
Exact Mass988.74
IUPAC NameN,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
SMILESCCCCN(CCCC)c1ccc(C=Cc2cc[n+](CCCCCCCCCCCSSCCCCCCCCCCC[n+]3ccc(C=Cc4ccc(N(CCCC)CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H100N4S2/c1-5-9-49-67(50-10-6-2)63-39-35-59(36-40-63)31-33-61-43-53-65(54-44-61)47-27-23-19-15-13-17-21-25-29-57-69-70-58-30-26-22-18-14-16-20-24-28-48-66-55-45-62(46-56-66)34-32-60-37-41-64(42-38-60)68(51-11-7-3)52-12-8-4/h31-46,53-56H,5-30,47-52,57-58H2,1-4H3/q+2
InChIKeyZSXHYVBTIDTNFY-UHFFFAOYSA-N
XLogP18.52
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.67
LogP ≤ 518.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline
CID 59539913
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline
CID 6439036
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978
3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium
CID 25195392

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(CCCC)c1ccc(C=Cc2cc[n+](CCCCCCCCCCCSSCCCCCCCCCCC[n+]3ccc(C=Cc4ccc(N(CCCC)CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is ZSXHYVBTIDTNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100N4S2/c1-5-9-49-67(50-10-6-2)63-39-35-59(36-40-63)31-33-61-43-53-65(54-44-61)47-27-23-19-15-13-17-21-25-29-57-69-70-58-30-26-22-18-14-16-20-24-28-48-66-55-45-62(46-56-66)34-32-60-37-41-64(42-38-60)68(51-11-7-3)52-12-8-4/h31-46,53-56H,5-30,47-52,57-58H2,1-4H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 989.67 g/mol, XLogP of 18.52, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76565832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).