N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide

C30H35N3O8 — CID 102336284

About N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide

N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide (PubChem CID 102336284) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide.

Molecular Properties

• Compound Name: N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide
• PubChem CID: 102336284
• Molecular Formula: C30H35N3O8
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide
• SMILES: COc1ccc(/N=N/c2ccc(C(=O)Nc3ccc4c(c3)OCCOCCOCCOCCOCCO4)cc2)cc1
• InChI: InChI=1S/C30H35N3O8/c1-35-27-9-6-25(7-10-27)33-32-24-4-2-23(3-5-24)30(34)31-26-8-11-28-29(22-26)41-21-19-39-17-15-37-13-12-36-14-16-38-18-20-40-28/h2-11,22H,12-21H2,1H3,(H,31,34)/b33-32+
• InChIKey: NTEBWCLNGZKIOA-ULIFNZDWSA-N
• XLogP: 5.20
• TPSA: 118.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide?

The IUPAC name of N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide (CID 102336284) is N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide.

What is the SMILES notation for N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide?

The canonical SMILES for N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide is COc1ccc(/N=N/c2ccc(C(=O)Nc3ccc4c(c3)OCCOCCOCCOCCOCCO4)cc2)cc1.

What is the InChIKey of N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide?

The InChIKey is NTEBWCLNGZKIOA-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-35-27-9-6-25(7-10-27)33-32-24-4-2-23(3-5-24)30(34)31-26-8-11-28-29(22-26)41-21-19-39-17-15-37-13-12-36-14-16-38-18-20-40-28/h2-11,22H,12-21H2,1H3,(H,31,34)/b33-32+.

What are the key properties of N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide?

N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide has a molecular weight of 565.62 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide is sourced from PubChem (CID 102336284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).