4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline

C35H41N3S2+2 — CID 157334954

About 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline

4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline (PubChem CID 157334954) has the molecular formula C35H41N3S2+2 and a molecular weight of 567.87 g/mol. Its IUPAC name is 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline.

Molecular Properties

• Compound Name: 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
• PubChem CID: 157334954
• Molecular Formula: C35H41N3S2+2
• Molecular Weight: 567.87 g/mol
• Exact Mass: 567.27
• IUPAC Name: 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
• SMILES: CC[n+]1ccc(/C=C/c2ccc(CCCSSCCNc3ccc(/C=C/c4cc[n+](CC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C35H40N3S2/c1-3-37-24-19-33(20-25-37)13-11-31-9-7-30(8-10-31)6-5-28-39-40-29-23-36-35-17-15-32(16-18-35)12-14-34-21-26-38(4-2)27-22-34/h7-22,24-27H,3-6,23,28-29H2,1-2H3/q+1/p+1/b13-11+
• InChIKey: DCJLUVDIDPKXFS-ACCUITESSA-O
• XLogP: 8.07
• TPSA: 19.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.87
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline?

The IUPAC name of 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline (CID 157334954) is 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline.

What is the SMILES notation for 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline?

The canonical SMILES for 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline is CC[n+]1ccc(/C=C/c2ccc(CCCSSCCNc3ccc(/C=C/c4cc[n+](CC)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline?

The InChIKey is DCJLUVDIDPKXFS-ACCUITESSA-O. The full InChI is InChI=1S/C35H40N3S2/c1-3-37-24-19-33(20-25-37)13-11-31-9-7-30(8-10-31)6-5-28-39-40-29-23-36-35-17-15-32(16-18-35)12-14-34-21-26-38(4-2)27-22-34/h7-22,24-27H,3-6,23,28-29H2,1-2H3/q+1/p+1/b13-11+.

What are the key properties of 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline?

4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline has a molecular weight of 567.87 g/mol, XLogP of 8.07, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline is sourced from PubChem (CID 157334954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).