6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine

C45H82N10 — CID 54147887

About 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine

6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine (PubChem CID 54147887) has the molecular formula C45H82N10 and a molecular weight of 763.22 g/mol. Its IUPAC name is 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 54147887
• Molecular Formula: C45H82N10
• Molecular Weight: 763.22 g/mol
• Exact Mass: 762.67
• IUPAC Name: 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine
• SMILES: CCCCCCCCNc1nc(NCCCCCCCC)nc(C2CC3CC2CC3c2nc(NCCCCCCCC)nc(NCCCCCCCC)n2)n1
• InChI: InChI=1S/C45H82N10/c1-5-9-13-17-21-25-29-46-42-50-40(51-43(54-42)47-30-26-22-18-14-10-6-2)38-34-37-33-36(38)35-39(37)41-52-44(48-31-27-23-19-15-11-7-3)55-45(53-41)49-32-28-24-20-16-12-8-4/h36-39H,5-35H2,1-4H3,(H2,46,47,50,51,54)(H2,48,49,52,53,55)
• InChIKey: OFQXLKIPELZKQS-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 125.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.22
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine (CID 54147887) is 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine is CCCCCCCCNc1nc(NCCCCCCCC)nc(C2CC3CC2CC3c2nc(NCCCCCCCC)nc(NCCCCCCCC)n2)n1.

What is the InChIKey of 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine?

The InChIKey is OFQXLKIPELZKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N10/c1-5-9-13-17-21-25-29-46-42-50-40(51-43(54-42)47-30-26-22-18-14-10-6-2)38-34-37-33-36(38)35-39(37)41-52-44(48-31-27-23-19-15-11-7-3)55-45(53-41)49-32-28-24-20-16-12-8-4/h36-39H,5-35H2,1-4H3,(H2,46,47,50,51,54)(H2,48,49,52,53,55).

What are the key properties of 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine?

6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine has a molecular weight of 763.22 g/mol, XLogP of 12.44, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 54147887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).