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

C60H120N6O3 — CID 58841543

IUPAC2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCC(CCCCCC)COCCCNc1nc(NCCCOCC(CCCCCC)CCCCCCCC)nc(NCCCOCC(CCCCCC)CCCCCCCC)n1
InChIInChI=1S/C60H120N6O3/c1-7-13-19-25-28-34-43-55(40-31-22-16-10-4)52-67-49-37-46-61-58-64-59(62-47-38-50-68-53-56(41-32-23-17-11-5)44-35-29-26-20-14-8-2)66-60(65-58)63-48-39-51-69-54-57(42-33-24-18-12-6)45-36-30-27-21-15-9-3/h55-57H,7-54H2,1-6H3,(H3,61,62,63,64,65,66)
InChIKeyNREDILRVMMYAEA-UHFFFAOYSA-N
MW973.66 g/mol
LogP18.34
Rot. Bonds57

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

2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841543) has the molecular formula C60H120N6O3 and a molecular weight of 973.66 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID58841543
Molecular FormulaC60H120N6O3
Molecular Weight973.66 g/mol
Exact Mass972.94
IUPAC Name2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCC(CCCCCC)COCCCNc1nc(NCCCOCC(CCCCCC)CCCCCCCC)nc(NCCCOCC(CCCCCC)CCCCCCCC)n1
InChIInChI=1S/C60H120N6O3/c1-7-13-19-25-28-34-43-55(40-31-22-16-10-4)52-67-49-37-46-61-58-64-59(62-47-38-50-68-53-56(41-32-23-17-11-5)44-35-29-26-20-14-8-2)66-60(65-58)63-48-39-51-69-54-57(42-33-24-18-12-6)45-36-30-27-21-15-9-3/h55-57H,7-54H2,1-6H3,(H3,61,62,63,64,65,66)
InChIKeyNREDILRVMMYAEA-UHFFFAOYSA-N
XLogP18.34
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds57
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.66
LogP ≤ 518.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine (CID 58841543) is 2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCC(CCCCCC)COCCCNc1nc(NCCCOCC(CCCCCC)CCCCCCCC)nc(NCCCOCC(CCCCCC)CCCCCCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is NREDILRVMMYAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H120N6O3/c1-7-13-19-25-28-34-43-55(40-31-22-16-10-4)52-67-49-37-46-61-58-64-59(62-47-38-50-68-53-56(41-32-23-17-11-5)44-35-29-26-20-14-8-2)66-60(65-58)63-48-39-51-69-54-57(42-33-24-18-12-6)45-36-30-27-21-15-9-3/h55-57H,7-54H2,1-6H3,(H3,61,62,63,64,65,66).
What are the key properties of 2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 973.66 g/mol, XLogP of 18.34, 57 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).