N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline

C36H47N4S2+ — CID 147423819

About N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline

N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline (PubChem CID 147423819) has the molecular formula C36H47N4S2+ and a molecular weight of 599.93 g/mol. Its IUPAC name is N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

• Compound Name: N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
• PubChem CID: 147423819
• Molecular Formula: C36H47N4S2+
• Molecular Weight: 599.93 g/mol
• Exact Mass: 599.32
• IUPAC Name: N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
• SMILES: CC=C(C=CNC)C=Cc1ccc(N(CC)CCSSCCN(CC)c2ccc(C=Cc3cc[n+](C)cc3)cc2)cc1
• InChI: InChI=1S/C36H47N4S2/c1-6-31(21-24-37-4)9-10-32-13-17-35(18-14-32)39(7-2)27-29-41-42-30-28-40(8-3)36-19-15-33(16-20-36)11-12-34-22-25-38(5)26-23-34/h6,9-26,37H,7-8,27-30H2,1-5H3/q+1
• InChIKey: DSZZHPMFXCNRBH-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 22.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.93
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?

The IUPAC name of N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline (CID 147423819) is N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline.

What is the SMILES notation for N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?

The canonical SMILES for N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline is CC=C(C=CNC)C=Cc1ccc(N(CC)CCSSCCN(CC)c2ccc(C=Cc3cc[n+](C)cc3)cc2)cc1.

What is the InChIKey of N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?

The InChIKey is DSZZHPMFXCNRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N4S2/c1-6-31(21-24-37-4)9-10-32-13-17-35(18-14-32)39(7-2)27-29-41-42-30-28-40(8-3)36-19-15-33(16-20-36)11-12-34-22-25-38(5)26-23-34/h6,9-26,37H,7-8,27-30H2,1-5H3/q+1.

What are the key properties of N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?

N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 599.93 g/mol, XLogP of 8.11, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 147423819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).