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

C29H55N19O8 — CID 163727578

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

6-N-(2-aminoethyl)-2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 163727578) has the molecular formula C29H55N19O8 and a molecular weight of 797.88 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-(2-aminoethyl)-2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 163727578
• Molecular Formula: C29H55N19O8
• Molecular Weight: 797.88 g/mol
• Exact Mass: 797.45
• IUPAC Name: 6-N-(2-aminoethyl)-2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: [N-]=[N+]=NCCOCCOCCN(CCOCCOCCN=[N+]=[N-])c1nc(NCCN)nc(N(CCOCCOCCN=[N+]=[N-])CCOCCOCCN=[N+]=[N-])n1
• InChI: InChI=1S/C29H55N19O8/c30-1-2-35-27-40-28(47(7-15-53-23-19-49-11-3-36-43-31)8-16-54-24-20-50-12-4-37-44-32)42-29(41-27)48(9-17-55-25-21-51-13-5-38-45-33)10-18-56-26-22-52-14-6-39-46-34/h1-26,30H2,(H,35,40,41,42)
• InChIKey: KWXGDMONQRUMII-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 352.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.88
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of 6-N-(2-aminoethyl)-2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine (CID 163727578) is 6-N-(2-aminoethyl)-2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine.

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

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

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

The InChIKey is KWXGDMONQRUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N19O8/c30-1-2-35-27-40-28(47(7-15-53-23-19-49-11-3-36-43-31)8-16-54-24-20-50-12-4-37-44-32)42-29(41-27)48(9-17-55-25-21-51-13-5-38-45-33)10-18-56-26-22-52-14-6-39-46-34/h1-26,30H2,(H,35,40,41,42).

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

6-N-(2-aminoethyl)-2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 797.88 g/mol, XLogP of 2.23, 41 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2-aminoethyl)-2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 163727578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).