tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate

C67H103N5O6 — CID 58150957

About tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate

tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 58150957) has the molecular formula C67H103N5O6 and a molecular weight of 1074.59 g/mol. Its IUPAC name is tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
• PubChem CID: 58150957
• Molecular Formula: C67H103N5O6
• Molecular Weight: 1074.59 g/mol
• Exact Mass: 1073.79
• IUPAC Name: tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
• SMILES: CCCCCCCCCCCCCCOC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCC)cc3)nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCC)cc3)n2)cc1
• InChI: InChI=1S/C67H103N5O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-52-76-63(73)57-42-40-56(41-43-57)55-62-70-66(68-60-48-44-58(45-49-60)64(74)77-53-38-35-32-29-26-23-20-17-14-11-8-5-2)72-67(71-62)69-61-50-46-59(47-51-61)65(75)78-54-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-51H,4-39,52-55H2,1-3H3,(H2,68,69,70,71,72)
• InChIKey: ZEUREKZZQTZFPA-UHFFFAOYSA-N
• XLogP: 19.52
• TPSA: 141.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.59
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?

The IUPAC name of tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate (CID 58150957) is tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate.

What is the SMILES notation for tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?

The canonical SMILES for tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate is CCCCCCCCCCCCCCOC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCC)cc3)nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCC)cc3)n2)cc1.

What is the InChIKey of tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?

The InChIKey is ZEUREKZZQTZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H103N5O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-52-76-63(73)57-42-40-56(41-43-57)55-62-70-66(68-60-48-44-58(45-49-60)64(74)77-53-38-35-32-29-26-23-20-17-14-11-8-5-2)72-67(71-62)69-61-50-46-59(47-51-61)65(75)78-54-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-51H,4-39,52-55H2,1-3H3,(H2,68,69,70,71,72).

What are the key properties of tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?

tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 1074.59 g/mol, XLogP of 19.52, 48 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 58150957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).