2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

C34H40N4S2+2 — CID 76595578

About 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (PubChem CID 76595578) has the molecular formula C34H40N4S2+2 and a molecular weight of 568.86 g/mol. Its IUPAC name is 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.

Molecular Properties

• Compound Name: 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
• PubChem CID: 76595578
• Molecular Formula: C34H40N4S2+2
• Molecular Weight: 568.86 g/mol
• Exact Mass: 568.27
• IUPAC Name: 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
• SMILES: CC[n+]1ccccc1C=Cc1ccccc1NCCSSCCNc1ccccc1C=Cc1cccc[n+]1CC
• InChI: InChI=1S/C34H38N4S2/c1-3-37-25-11-9-15-31(37)21-19-29-13-5-7-17-33(29)35-23-27-39-40-28-24-36-34-18-8-6-14-30(34)20-22-32-16-10-12-26-38(32)4-2/h5-22,25-26H,3-4,23-24,27-28H2,1-2H3/p+2
• InChIKey: ORBHNHGJNFYKPI-UHFFFAOYSA-P
• XLogP: 7.55
• TPSA: 31.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.86
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

The IUPAC name of 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (CID 76595578) is 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.

What is the SMILES notation for 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

The canonical SMILES for 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is CC[n+]1ccccc1C=Cc1ccccc1NCCSSCCNc1ccccc1C=Cc1cccc[n+]1CC.

What is the InChIKey of 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

The InChIKey is ORBHNHGJNFYKPI-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H38N4S2/c1-3-37-25-11-9-15-31(37)21-19-29-13-5-7-17-33(29)35-23-27-39-40-28-24-36-34-18-8-6-14-30(34)20-22-32-16-10-12-26-38(32)4-2/h5-22,25-26H,3-4,23-24,27-28H2,1-2H3/p+2.

What are the key properties of 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline has a molecular weight of 568.86 g/mol, XLogP of 7.55, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is sourced from PubChem (CID 76595578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).