6-N-(2-aminoethyl)-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

C37H71N19O12 — CID 138542429

About 6-N-(2-aminoethyl)-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

6-N-(2-aminoethyl)-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 138542429) has the molecular formula C37H71N19O12 and a molecular weight of 974.10 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-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: 6-N-(2-aminoethyl)-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: 138542429
• Molecular Formula: C37H71N19O12
• Molecular Weight: 974.10 g/mol
• Exact Mass: 973.55
• IUPAC Name: 6-N-(2-aminoethyl)-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(NCCN)nc(N(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCN=[N+]=[N-])n1
• InChI: InChI=1S/C37H71N19O12/c38-1-2-43-35-48-36(55(7-15-61-23-31-65-27-19-57-11-3-44-51-39)8-16-62-24-32-66-28-20-58-12-4-45-52-40)50-37(49-35)56(9-17-63-25-33-67-29-21-59-13-5-46-53-41)10-18-64-26-34-68-30-22-60-14-6-47-54-42/h1-34,38H2,(H,43,48,49,50)
• InChIKey: XMSIHPXRAFRGRD-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 389.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 53
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.10
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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-(2-azidoethoxy)ethoxy]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-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine (CID 138542429) is 6-N-(2-aminoethyl)-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 6-N-(2-aminoethyl)-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 6-N-(2-aminoethyl)-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(NCCN)nc(N(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCN=[N+]=[N-])n1.

What is the InChIKey of 6-N-(2-aminoethyl)-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 XMSIHPXRAFRGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71N19O12/c38-1-2-43-35-48-36(55(7-15-61-23-31-65-27-19-57-11-3-44-51-39)8-16-62-24-32-66-28-20-58-12-4-45-52-40)50-37(49-35)56(9-17-63-25-33-67-29-21-59-13-5-46-53-41)10-18-64-26-34-68-30-22-60-14-6-47-54-42/h1-34,38H2,(H,43,48,49,50).

What are the key properties of 6-N-(2-aminoethyl)-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?

6-N-(2-aminoethyl)-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 974.10 g/mol, XLogP of 2.30, 53 rotatable bonds, 2 hydrogen bond donors, and 23 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-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 138542429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).