2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine

C129H258N6O6 — CID 11970882

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 11970882) has the molecular formula C129H258N6O6 and a molecular weight of 1989.52 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 11970882
• Molecular Formula: C129H258N6O6
• Molecular Weight: 1989.52 g/mol
• Exact Mass: 1988.01
• IUPAC Name: 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCCCCCC(CCCCCCCC)COCN(COCC(CCCCCCCC)CCCCCCCCCC)c1nc(N(COCC(CCCCCCCC)CCCCCCCCCC)COCC(CCCCCCCC)CCCCCCCCCC)nc(N(COCC(CCCCCCCC)CCCCCCCCCC)COCC(CCCCCCCC)CCCCCCCCCC)n1
• InChI: InChI=1S/C129H258N6O6/c1-13-25-37-49-61-67-79-91-103-121(97-85-73-55-43-31-19-7)109-136-115-133(116-137-110-122(98-86-74-56-44-32-20-8)104-92-80-68-62-50-38-26-14-2)127-130-128(134(117-138-111-123(99-87-75-57-45-33-21-9)105-93-81-69-63-51-39-27-15-3)118-139-112-124(100-88-76-58-46-34-22-10)106-94-82-70-64-52-40-28-16-4)132-129(131-127)135(119-140-113-125(101-89-77-59-47-35-23-11)107-95-83-71-65-53-41-29-17-5)120-141-114-126(102-90-78-60-48-36-24-12)108-96-84-72-66-54-42-30-18-6/h121-126H,13-120H2,1-12H3
• InChIKey: UKZKHPHQNFOLOG-UHFFFAOYSA-N
• XLogP: 43.52
• TPSA: 103.77 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 123
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.52
LogP ≤ 5	43.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 11970882) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCC(CCCCCCCC)COCN(COCC(CCCCCCCC)CCCCCCCCCC)c1nc(N(COCC(CCCCCCCC)CCCCCCCCCC)COCC(CCCCCCCC)CCCCCCCCCC)nc(N(COCC(CCCCCCCC)CCCCCCCCCC)COCC(CCCCCCCC)CCCCCCCCCC)n1.

What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is UKZKHPHQNFOLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C129H258N6O6/c1-13-25-37-49-61-67-79-91-103-121(97-85-73-55-43-31-19-7)109-136-115-133(116-137-110-122(98-86-74-56-44-32-20-8)104-92-80-68-62-50-38-26-14-2)127-130-128(134(117-138-111-123(99-87-75-57-45-33-21-9)105-93-81-69-63-51-39-27-15-3)118-139-112-124(100-88-76-58-46-34-22-10)106-94-82-70-64-52-40-28-16-4)132-129(131-127)135(119-140-113-125(101-89-77-59-47-35-23-11)107-95-83-71-65-53-41-29-17-5)120-141-114-126(102-90-78-60-48-36-24-12)108-96-84-72-66-54-42-30-18-6/h121-126H,13-120H2,1-12H3.

What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine?

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1989.52 g/mol, XLogP of 43.52, 123 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-octyldodecoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11970882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).