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

C72H144N6O3 — CID 58841536

IUPAC2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCC(CCCCCCCC)COCCCNc1nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1
InChIInChI=1S/C72H144N6O3/c1-7-13-19-25-31-34-40-46-55-67(52-43-37-28-22-16-10-4)64-79-61-49-58-73-70-76-71(74-59-50-62-80-65-68(53-44-38-29-23-17-11-5)56-47-41-35-32-26-20-14-8-2)78-72(77-70)75-60-51-63-81-66-69(54-45-39-30-24-18-12-6)57-48-42-36-33-27-21-15-9-3/h67-69H,7-66H2,1-6H3,(H3,73,74,75,76,77,78)
InChIKeyQHORCYBKHJJXQD-UHFFFAOYSA-N
MW1141.98 g/mol
LogP23.02
Rot. Bonds69

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

2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841536) has the molecular formula C72H144N6O3 and a molecular weight of 1141.98 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID58841536
Molecular FormulaC72H144N6O3
Molecular Weight1141.98 g/mol
Exact Mass1141.13
IUPAC Name2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCC(CCCCCCCC)COCCCNc1nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1
InChIInChI=1S/C72H144N6O3/c1-7-13-19-25-31-34-40-46-55-67(52-43-37-28-22-16-10-4)64-79-61-49-58-73-70-76-71(74-59-50-62-80-65-68(53-44-38-29-23-17-11-5)56-47-41-35-32-26-20-14-8-2)78-72(77-70)75-60-51-63-81-66-69(54-45-39-30-24-18-12-6)57-48-42-36-33-27-21-15-9-3/h67-69H,7-66H2,1-6H3,(H3,73,74,75,76,77,78)
InChIKeyQHORCYBKHJJXQD-UHFFFAOYSA-N
XLogP23.02
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds69
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.98
LogP ≤ 523.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N,4-N,6-N-tris[3-(2-octyldodecoxy)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-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841555
2-N,4-N,6-N-tris[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841533
10-(butoxymethyl)henicosane
CID 87840055
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
9-(tetradecoxymethyl)nonadecane
CID 142746550
4-(butoxymethyl)nonane
CID 87066766
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
9-(4-methylpentoxymethyl)nonadecane
CID 59523007
2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
CID 46200144
2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine
CID 54044643
2-(2-dodecylhexadecoxy)ethanamine
CID 139605053

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine (CID 58841536) is 2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCC(CCCCCCCC)COCCCNc1nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QHORCYBKHJJXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H144N6O3/c1-7-13-19-25-31-34-40-46-55-67(52-43-37-28-22-16-10-4)64-79-61-49-58-73-70-76-71(74-59-50-62-80-65-68(53-44-38-29-23-17-11-5)56-47-41-35-32-26-20-14-8-2)78-72(77-70)75-60-51-63-81-66-69(54-45-39-30-24-18-12-6)57-48-42-36-33-27-21-15-9-3/h67-69H,7-66H2,1-6H3,(H3,73,74,75,76,77,78).
What are the key properties of 2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1141.98 g/mol, XLogP of 23.02, 69 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-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).