2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine

C60H96N6O9 — CID 58841548

IUPAC2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESC#CC#CC#CC#CC#CC#COCCOCCOCCCNc1nc(NCCCOCCOCCOCCCCCCCCCCCC)nc(NCCCOCCOCCOCCCCCCCCCCCC)n1
InChIInChI=1S/C60H96N6O9/c1-4-7-10-13-16-19-22-25-28-31-40-67-46-52-73-55-49-70-43-34-37-61-58-64-59(62-38-35-44-71-50-56-74-53-47-68-41-32-29-26-23-20-17-14-11-8-5-2)66-60(65-58)63-39-36-45-72-51-57-75-54-48-69-42-33-30-27-24-21-18-15-12-9-6-3/h1H,5-6,8-9,11-12,14-15,17-18,20-21,23-24,26-27,29-30,32-39,41-57H2,2-3H3,(H3,61,62,63,64,65,66)
InChIKeyYLWLYCSGLXAMSB-UHFFFAOYSA-N
MW1045.46 g/mol
LogP9.88
Rot. Bonds55

About 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine

2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841548) has the molecular formula C60H96N6O9 and a molecular weight of 1045.46 g/mol. Its IUPAC name is 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID58841548
Molecular FormulaC60H96N6O9
Molecular Weight1045.46 g/mol
Exact Mass1044.72
IUPAC Name2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESC#CC#CC#CC#CC#CC#COCCOCCOCCCNc1nc(NCCCOCCOCCOCCCCCCCCCCCC)nc(NCCCOCCOCCOCCCCCCCCCCCC)n1
InChIInChI=1S/C60H96N6O9/c1-4-7-10-13-16-19-22-25-28-31-40-67-46-52-73-55-49-70-43-34-37-61-58-64-59(62-38-35-44-71-50-56-74-53-47-68-41-32-29-26-23-20-17-14-11-8-5-2)66-60(65-58)63-39-36-45-72-51-57-75-54-48-69-42-33-30-27-24-21-18-15-12-9-6-3/h1H,5-6,8-9,11-12,14-15,17-18,20-21,23-24,26-27,29-30,32-39,41-57H2,2-3H3,(H3,61,62,63,64,65,66)
InChIKeyYLWLYCSGLXAMSB-UHFFFAOYSA-N
XLogP9.88
TPSA157.83 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds55
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.46
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-N,4-N,6-N-tris[3-[2-[2-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841542
2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine
CID 58771258
2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine
CID 58771262
2-N,4-N,6-N-tris(3-tetradecoxypropyl)-1,3,5-triazine-2,4,6-triamine
CID 58771269
2-N,4-N,6-N-tris(3-hexadecoxypropyl)-1,3,5-triazine-2,4,6-triamine
CID 58771272
2-N,4-N,6-N-tris[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841533
2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841539
4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N-[3-[2-[2-(2-hexyldecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841540
2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
CID 58841545
6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841550
2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841555
6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 58841556

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine (CID 58841548) is 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine is C#CC#CC#CC#CC#CC#COCCOCCOCCCNc1nc(NCCCOCCOCCOCCCCCCCCCCCC)nc(NCCCOCCOCCOCCCCCCCCCCCC)n1.
What is the InChIKey of 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is YLWLYCSGLXAMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96N6O9/c1-4-7-10-13-16-19-22-25-28-31-40-67-46-52-73-55-49-70-43-34-37-61-58-64-59(62-38-35-44-71-50-56-74-53-47-68-41-32-29-26-23-20-17-14-11-8-5-2)66-60(65-58)63-39-36-45-72-51-57-75-54-48-69-42-33-30-27-24-21-18-15-12-9-6-3/h1H,5-6,8-9,11-12,14-15,17-18,20-21,23-24,26-27,29-30,32-39,41-57H2,2-3H3,(H3,61,62,63,64,65,66).
What are the key properties of 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine?
2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1045.46 g/mol, XLogP of 9.88, 55 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[2-(2-dodeca-1,3,5,7,9,11-hexaynoxyethoxy)ethoxy]propyl]-4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).