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

C38H48N4S2+2 — CID 76595638

IUPAC4-[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
SMILESCC[n+]1ccc(C=Cc2ccc(N(C)CCCSSCCCN(C)c3ccc(C=Cc4cc[n+](CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H48N4S2/c1-5-41-27-21-35(22-28-41)11-9-33-13-17-37(18-14-33)39(3)25-7-31-43-44-32-8-26-40(4)38-19-15-34(16-20-38)10-12-36-23-29-42(6-2)30-24-36/h9-24,27-30H,5-8,25-26,31-32H2,1-4H3/q+2
InChIKeyVWPMENFWSYRMPJ-UHFFFAOYSA-N
MW624.96 g/mol
LogP8.38
Rot. Bonds17

About 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

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 (PubChem CID 76595638) has the molecular formula C38H48N4S2+2 and a molecular weight of 624.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID76595638
Molecular FormulaC38H48N4S2+2
Molecular Weight624.96 g/mol
Exact Mass624.33
IUPAC Name4-[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
SMILESCC[n+]1ccc(C=Cc2ccc(N(C)CCCSSCCCN(C)c3ccc(C=Cc4cc[n+](CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H48N4S2/c1-5-41-27-21-35(22-28-41)11-9-33-13-17-37(18-14-33)39(3)25-7-31-43-44-32-8-26-40(4)38-19-15-34(16-20-38)10-12-36-23-29-42(6-2)30-24-36/h9-24,27-30H,5-8,25-26,31-32H2,1-4H3/q+2
InChIKeyVWPMENFWSYRMPJ-UHFFFAOYSA-N
XLogP8.38
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 58.38
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

4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
CID 177463261
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
CID 76595618
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
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
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-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 177390544
N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76595556
N-butyl-N-methyl-4-[2-(4-methylphenyl)ethenyl]aniline
CID 67935384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[n+]1ccc(C=Cc2ccc(N(C)CCCSSCCCN(C)c3ccc(C=Cc4cc[n+](CC)cc4)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is VWPMENFWSYRMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4S2/c1-5-41-27-21-35(22-28-41)11-9-33-13-17-37(18-14-33)39(3)25-7-31-43-44-32-8-26-40(4)38-19-15-34(16-20-38)10-12-36-23-29-42(6-2)30-24-36/h9-24,27-30H,5-8,25-26,31-32H2,1-4H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 624.96 g/mol, XLogP of 8.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76595638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).