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

C33H37N3S2+2 — CID 157334951

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

4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline (PubChem CID 157334951) has the molecular formula C33H37N3S2+2 and a molecular weight of 539.81 g/mol. Its IUPAC name is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline.

Molecular Properties

• Compound Name: 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
• PubChem CID: 157334951
• Molecular Formula: C33H37N3S2+2
• Molecular Weight: 539.81 g/mol
• Exact Mass: 539.24
• IUPAC Name: 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
• SMILES: C[n+]1ccc(/C=C/c2ccc(CCCSSCCNc3ccc(/C=C/c4cc[n+](C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C33H36N3S2/c1-35-22-17-31(18-23-35)11-9-29-7-5-28(6-8-29)4-3-26-37-38-27-21-34-33-15-13-30(14-16-33)10-12-32-19-24-36(2)25-20-32/h5-20,22-25H,3-4,21,26-27H2,1-2H3/q+1/p+1/b11-9+
• InChIKey: SCHSJCZYCFUXAY-PKNBQFBNSA-O
• XLogP: 7.10
• TPSA: 19.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.81
LogP ≤ 5	7.10
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-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline?

The IUPAC name of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline (CID 157334951) is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline.

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

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

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

The InChIKey is SCHSJCZYCFUXAY-PKNBQFBNSA-O. The full InChI is InChI=1S/C33H36N3S2/c1-35-22-17-31(18-23-35)11-9-29-7-5-28(6-8-29)4-3-26-37-38-27-21-34-33-15-13-30(14-16-33)10-12-32-19-24-36(2)25-20-32/h5-20,22-25H,3-4,21,26-27H2,1-2H3/q+1/p+1/b11-9+.

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

4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline has a molecular weight of 539.81 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline is sourced from PubChem (CID 157334951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).