1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate

C52H78N6O8 — CID 134222518

About 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 134222518) has the molecular formula C52H78N6O8 and a molecular weight of 915.23 g/mol. Its IUPAC name is 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate
• PubChem CID: 134222518
• Molecular Formula: C52H78N6O8
• Molecular Weight: 915.23 g/mol
• Exact Mass: 914.59
• IUPAC Name: 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCCN(CC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
• InChI: InChI=1S/C52H78N6O8/c1-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-65-50(60)52(6,10-2)40-51(4,5)49(59)66-37-35-57(11-3)43-31-27-41(28-32-43)53-55-45-38-48(64-8)46(39-47(45)63-7)56-54-42-29-33-44(34-30-42)58(61)62/h27-34,38-39H,9-26,35-37,40H2,1-8H3/b55-53+,56-54+
• InChIKey: HZDPXOAGBKRMLL-DSZBTAPASA-N
• XLogP: 15.45
• TPSA: 166.88 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.23
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?

The IUPAC name of 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 134222518) is 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate.

What is the SMILES notation for 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?

The canonical SMILES for 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCCN(CC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1.

What is the InChIKey of 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?

The InChIKey is HZDPXOAGBKRMLL-DSZBTAPASA-N. The full InChI is InChI=1S/C52H78N6O8/c1-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-65-50(60)52(6,10-2)40-51(4,5)49(59)66-37-35-57(11-3)43-31-27-41(28-32-43)53-55-45-38-48(64-8)46(39-47(45)63-7)56-54-42-29-33-44(34-30-42)58(61)62/h27-34,38-39H,9-26,35-37,40H2,1-8H3/b55-53+,56-54+.

What are the key properties of 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?

1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 915.23 g/mol, XLogP of 15.45, 34 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 134222518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).