[2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid

C36H55N6O4P — CID 129048601

About [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid

[2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid (PubChem CID 129048601) has the molecular formula C36H55N6O4P and a molecular weight of 666.85 g/mol. Its IUPAC name is [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid.

Molecular Properties

• Compound Name: [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid
• PubChem CID: 129048601
• Molecular Formula: C36H55N6O4P
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.40
• IUPAC Name: [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid
• SMILES: CCCCCCN(CC(CC)CCCC)c1cc(NP(=O)(O)O)c(/N=N/c2ccc(C#N)cc2C#N)cc1OCC(CC)CCCC
• InChI: InChI=1S/C36H55N6O4P/c1-6-11-14-15-20-42(26-28(9-4)16-12-7-2)35-22-34(41-47(43,44)45)33(23-36(35)46-27-29(10-5)17-13-8-3)40-39-32-19-18-30(24-37)21-31(32)25-38/h18-19,21-23,28-29H,6-17,20,26-27H2,1-5H3,(H3,41,43,44,45)/b40-39+
• InChIKey: DJXFDZVNDCQRDG-XQQUEIPISA-N
• XLogP: 10.55
• TPSA: 154.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid?

The IUPAC name of [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid (CID 129048601) is [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid.

What is the SMILES notation for [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid?

The canonical SMILES for [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid is CCCCCCN(CC(CC)CCCC)c1cc(NP(=O)(O)O)c(/N=N/c2ccc(C#N)cc2C#N)cc1OCC(CC)CCCC.

What is the InChIKey of [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid?

The InChIKey is DJXFDZVNDCQRDG-XQQUEIPISA-N. The full InChI is InChI=1S/C36H55N6O4P/c1-6-11-14-15-20-42(26-28(9-4)16-12-7-2)35-22-34(41-47(43,44)45)33(23-36(35)46-27-29(10-5)17-13-8-3)40-39-32-19-18-30(24-37)21-31(32)25-38/h18-19,21-23,28-29H,6-17,20,26-27H2,1-5H3,(H3,41,43,44,45)/b40-39+.

What are the key properties of [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid?

[2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid has a molecular weight of 666.85 g/mol, XLogP of 10.55, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid is sourced from PubChem (CID 129048601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).