2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine

C35H66N18O12 — CID 131987347

About 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 131987347) has the molecular formula C35H66N18O12 and a molecular weight of 931.03 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 131987347
• Molecular Formula: C35H66N18O12
• Molecular Weight: 931.03 g/mol
• Exact Mass: 930.51
• IUPAC Name: 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: [N-]=[N+]=NCCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])c1nc(N)nc(N(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCN=[N+]=[N-])n1
• InChI: InChI=1S/C35H66N18O12/c36-33-45-34(52(5-13-58-21-29-62-25-17-54-9-1-41-48-37)6-14-59-22-30-63-26-18-55-10-2-42-49-38)47-35(46-33)53(7-15-60-23-31-64-27-19-56-11-3-43-50-39)8-16-61-24-32-65-28-20-57-12-4-44-51-40/h1-32H2,(H2,36,45,46,47)
• InChIKey: CJJFXNJZAFOIPG-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 376.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.03
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine (CID 131987347) is 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine is [N-]=[N+]=NCCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])c1nc(N)nc(N(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCN=[N+]=[N-])n1.

What is the InChIKey of 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is CJJFXNJZAFOIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N18O12/c36-33-45-34(52(5-13-58-21-29-62-25-17-54-9-1-41-48-37)6-14-59-22-30-63-26-18-55-10-2-42-49-38)47-35(46-33)53(7-15-60-23-31-64-27-19-56-11-3-43-50-39)8-16-61-24-32-65-28-20-57-12-4-44-51-40/h1-32H2,(H2,36,45,46,47).

What are the key properties of 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine?

2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 931.03 g/mol, XLogP of 2.51, 50 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 131987347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).