2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine

C54H111N9O9 — CID 58841537

IUPAC2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCN(CCCC)CCOCCOCCOCCCNc1nc(NCCCOCCOCCOCCN(CCCC)CCCC)nc(NCCCOCCOCCOCCN(CCCC)CCCC)n1
InChIInChI=1S/C54H111N9O9/c1-7-13-25-61(26-14-8-2)31-37-67-43-49-70-46-40-64-34-19-22-55-52-58-53(56-23-20-35-65-41-47-71-50-44-68-38-32-62(27-15-9-3)28-16-10-4)60-54(59-52)57-24-21-36-66-42-48-72-51-45-69-39-33-63(29-17-11-5)30-18-12-6/h7-51H2,1-6H3,(H3,55,56,57,58,59,60)
InChIKeyVIYCQFAEGJCQKH-UHFFFAOYSA-N
MW1030.54 g/mol
LogP8.13
Rot. Bonds60

About 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841537) has the molecular formula C54H111N9O9 and a molecular weight of 1030.54 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID58841537
Molecular FormulaC54H111N9O9
Molecular Weight1030.54 g/mol
Exact Mass1029.85
IUPAC Name2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCN(CCCC)CCOCCOCCOCCCNc1nc(NCCCOCCOCCOCCN(CCCC)CCCC)nc(NCCCOCCOCCOCCN(CCCC)CCCC)n1
InChIInChI=1S/C54H111N9O9/c1-7-13-25-61(26-14-8-2)31-37-67-43-49-70-46-40-64-34-19-22-55-52-58-53(56-23-20-35-65-41-47-71-50-44-68-38-32-62(27-15-9-3)28-16-10-4)60-54(59-52)57-24-21-36-66-42-48-72-51-45-69-39-33-63(29-17-11-5)30-18-12-6/h7-51H2,1-6H3,(H3,55,56,57,58,59,60)
InChIKeyVIYCQFAEGJCQKH-UHFFFAOYSA-N
XLogP8.13
TPSA167.55 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds60
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.54
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine (CID 58841537) is 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine is CCCCN(CCCC)CCOCCOCCOCCCNc1nc(NCCCOCCOCCOCCN(CCCC)CCCC)nc(NCCCOCCOCCOCCN(CCCC)CCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VIYCQFAEGJCQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H111N9O9/c1-7-13-25-61(26-14-8-2)31-37-67-43-49-70-46-40-64-34-19-22-55-52-58-53(56-23-20-35-65-41-47-71-50-44-68-38-32-62(27-15-9-3)28-16-10-4)60-54(59-52)57-24-21-36-66-42-48-72-51-45-69-39-33-63(29-17-11-5)30-18-12-6/h7-51H2,1-6H3,(H3,55,56,57,58,59,60).
What are the key properties of 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1030.54 g/mol, XLogP of 8.13, 60 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris[3-[2-[2-[2-(dibutylamino)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).