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

C84H168N6O9 — CID 58841564

IUPAC2-N,4-N,6-N-tris[3-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCC(CCCCCCCC)COCCOCCOCCCNc1nc(NCCCOCCOCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCCOCCOCC(CCCCCCCC)CCCCCCCCCC)n1
InChIInChI=1S/C84H168N6O9/c1-7-13-19-25-31-34-40-46-55-79(52-43-37-28-22-16-10-4)76-97-73-70-94-67-64-91-61-49-58-85-82-88-83(86-59-50-62-92-65-68-95-71-74-98-77-80(53-44-38-29-23-17-11-5)56-47-41-35-32-26-20-14-8-2)90-84(89-82)87-60-51-63-93-66-69-96-72-75-99-78-81(54-45-39-30-24-18-12-6)57-48-42-36-33-27-21-15-9-3/h79-81H,7-78H2,1-6H3,(H3,85,86,87,88,89,90)
InChIKeyRTQWBNWODKUGRH-UHFFFAOYSA-N
MW1406.30 g/mol
LogP23.12
Rot. Bonds87

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

2-N,4-N,6-N-tris[3-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841564) has the molecular formula C84H168N6O9 and a molecular weight of 1406.30 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[3-[2-[2-(2-octyldodecoxy)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-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID58841564
Molecular FormulaC84H168N6O9
Molecular Weight1406.30 g/mol
Exact Mass1405.29
IUPAC Name2-N,4-N,6-N-tris[3-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCC(CCCCCCCC)COCCOCCOCCCNc1nc(NCCCOCCOCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCCOCCOCC(CCCCCCCC)CCCCCCCCCC)n1
InChIInChI=1S/C84H168N6O9/c1-7-13-19-25-31-34-40-46-55-79(52-43-37-28-22-16-10-4)76-97-73-70-94-67-64-91-61-49-58-85-82-88-83(86-59-50-62-92-65-68-95-71-74-98-77-80(53-44-38-29-23-17-11-5)56-47-41-35-32-26-20-14-8-2)90-84(89-82)87-60-51-63-93-66-69-96-72-75-99-78-81(54-45-39-30-24-18-12-6)57-48-42-36-33-27-21-15-9-3/h79-81H,7-78H2,1-6H3,(H3,85,86,87,88,89,90)
InChIKeyRTQWBNWODKUGRH-UHFFFAOYSA-N
XLogP23.12
TPSA157.83 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds87
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.30
LogP ≤ 523.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-octyldodecoxy)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-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine (CID 58841564) is 2-N,4-N,6-N-tris[3-[2-[2-(2-octyldodecoxy)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-octyldodecoxy)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-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCC(CCCCCCCC)COCCOCCOCCCNc1nc(NCCCOCCOCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCCOCCOCC(CCCCCCCC)CCCCCCCCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-tris[3-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is RTQWBNWODKUGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H168N6O9/c1-7-13-19-25-31-34-40-46-55-79(52-43-37-28-22-16-10-4)76-97-73-70-94-67-64-91-61-49-58-85-82-88-83(86-59-50-62-92-65-68-95-71-74-98-77-80(53-44-38-29-23-17-11-5)56-47-41-35-32-26-20-14-8-2)90-84(89-82)87-60-51-63-93-66-69-96-72-75-99-78-81(54-45-39-30-24-18-12-6)57-48-42-36-33-27-21-15-9-3/h79-81H,7-78H2,1-6H3,(H3,85,86,87,88,89,90).
What are the key properties of 2-N,4-N,6-N-tris[3-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris[3-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1406.30 g/mol, XLogP of 23.12, 87 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris[3-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).