2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide

C60H114N6O3 — CID 169083563

IUPAC2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nc(C(=O)NCCCCCCCCCCCCCCCCCC)nc(C(=O)NCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C60H114N6O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-61-58(67)55-64-56(59(68)62-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-57(65-55)60(69)63-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3,(H,61,67)(H,62,68)(H,63,69)
InChIKeyIJUIPQNEADHAPO-UHFFFAOYSA-N
MW967.61 g/mol
LogP17.85
Rot. Bonds54

About 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide

2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide (PubChem CID 169083563) has the molecular formula C60H114N6O3 and a molecular weight of 967.61 g/mol. Its IUPAC name is 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide.

Molecular Properties

Compound Name2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide
PubChem CID169083563
Molecular FormulaC60H114N6O3
Molecular Weight967.61 g/mol
Exact Mass966.90
IUPAC Name2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nc(C(=O)NCCCCCCCCCCCCCCCCCC)nc(C(=O)NCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C60H114N6O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-61-58(67)55-64-56(59(68)62-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-57(65-55)60(69)63-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3,(H,61,67)(H,62,68)(H,63,69)
InChIKeyIJUIPQNEADHAPO-UHFFFAOYSA-N
XLogP17.85
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.61
LogP ≤ 517.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide with MolForge

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Launch Full Analysis

Related Compounds

2,4,6-Tri(butylcarbamoyl)-1,3,5-triazine
CID 12040478
4-methyl-N-pentyl-1,3,5-triazine-2-carboxamide
CID 54319717
2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide
CID 59345615
2-N,4-N-dibutyl-1,3,5-triazine-2,4-dicarboxamide
CID 118936452
2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide
CID 118936662
2-N,4-N,6-N-tributyl-2-N,4-N,6-N-trimethyl-1,3,5-triazine-2,4,6-tricarboxamide
CID 118936663
2-N,4-N,6-N-tripropyl-1,3,5-triazine-2,4,6-tricarboxamide
CID 121298982
N,4,6-tributyl-1,3,5-triazine-2-carboxamide
CID 140440054
2-N,2-N,4-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide
CID 169793774
2-N,4-N,6-N-tricyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide
CID 171722698
4,6-dimethoxy-N-propyl-1,3,5-triazine-2-carboxamide
CID 85991076
2-N,4-N-dibutyl-6-N-methyl-1,3,5-triazine-2,4,6-tricarboxamide
CID 101226146

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide?
The IUPAC name of 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide (CID 169083563) is 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide.
What is the SMILES notation for 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide?
The canonical SMILES for 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1nc(C(=O)NCCCCCCCCCCCCCCCCCC)nc(C(=O)NCCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide?
The InChIKey is IJUIPQNEADHAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H114N6O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-61-58(67)55-64-56(59(68)62-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-57(65-55)60(69)63-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3,(H,61,67)(H,62,68)(H,63,69).
What are the key properties of 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide?
2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide has a molecular weight of 967.61 g/mol, XLogP of 17.85, 54 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-trioctadecyl-1,3,5-triazine-2,4,6-tricarboxamide is sourced from PubChem (CID 169083563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).