N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide

C36H45N11O6 — CID 71157533

About N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide

N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 71157533) has the molecular formula C36H45N11O6 and a molecular weight of 727.83 g/mol. Its IUPAC name is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 71157533
• Molecular Formula: C36H45N11O6
• Molecular Weight: 727.83 g/mol
• Exact Mass: 727.36
• IUPAC Name: N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: [N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCCCCOCCNC(=O)c3ccccc3)nc(Nc3cccc(O)c3)n2)cc1
• InChI: InChI=1S/C36H45N11O6/c37-47-41-19-23-53-25-24-52-22-18-39-33(50)28-12-14-29(15-13-28)42-35-44-34(45-36(46-35)43-30-10-7-11-31(48)26-30)40-16-5-2-6-20-51-21-17-38-32(49)27-8-3-1-4-9-27/h1,3-4,7-15,26,48H,2,5-6,16-25H2,(H,38,49)(H,39,50)(H3,40,42,43,44,45,46)
• InChIKey: PDBOPVLXYYRMLG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 229.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	727.83
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide (CID 71157533) is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide is [N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCCCCOCCNC(=O)c3ccccc3)nc(Nc3cccc(O)c3)n2)cc1.

What is the InChIKey of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is PDBOPVLXYYRMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N11O6/c37-47-41-19-23-53-25-24-52-22-18-39-33(50)28-12-14-29(15-13-28)42-35-44-34(45-36(46-35)43-30-10-7-11-31(48)26-30)40-16-5-2-6-20-51-21-17-38-32(49)27-8-3-1-4-9-27/h1,3-4,7-15,26,48H,2,5-6,16-25H2,(H,38,49)(H,39,50)(H3,40,42,43,44,45,46).

What are the key properties of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?

N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 727.83 g/mol, XLogP of 5.17, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[5-(2-benzamidoethoxy)pentylamino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 71157533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).