1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one

C99H185N25O4 — CID 21136881

About 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one

1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one (PubChem CID 21136881) has the molecular formula C99H185N25O4 and a molecular weight of 1789.74 g/mol. Its IUPAC name is 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one
• PubChem CID: 21136881
• Molecular Formula: C99H185N25O4
• Molecular Weight: 1789.74 g/mol
• Exact Mass: 1788.50
• IUPAC Name: 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one
• SMILES: CCCCC(CCCC)c1nc(N(CCCC)CCCC)nc(N(CCCCCCN(CCN2CC(C)(C)NC(C)(C)C2=O)c2nc(NC(C)(C)C)nc(N(CCCCCCN(CCN3CC(C)(C)NC(C)(C)C3=O)Cc3nc(N(CCCC)CCCC)nc(N(CCCC)CCCC)n3)CCN3CC(C)(C)NC(C)(C)C3=O)n2)CCN2CC(C)(C)NC(C)(C)C2=O)n1
• InChI: InChI=1S/C99H185N25O4/c1-28-36-52-77(53-37-29-2)79-102-87(117(59-42-34-7)60-43-35-8)107-88(103-79)118(66-69-122-74-93(14,15)111-97(22,23)81(122)126)61-50-46-47-51-63-120(68-71-124-76-95(18,19)113-99(26,27)83(124)128)90-105-84(109-91(9,10)11)104-89(108-90)119(67-70-123-75-94(16,17)112-98(24,25)82(123)127)62-49-45-44-48-54-114(64-65-121-73-92(12,13)110-96(20,21)80(121)125)72-78-100-85(115(55-38-30-3)56-39-31-4)106-86(101-78)116(57-40-32-5)58-41-33-6/h77,110-113H,28-76H2,1-27H3,(H,104,105,108,109)
• InChIKey: HPUHTTMWQFHUOH-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 280.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 60
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.74
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one?

The IUPAC name of 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one (CID 21136881) is 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one.

What is the SMILES notation for 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one?

The canonical SMILES for 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one is CCCCC(CCCC)c1nc(N(CCCC)CCCC)nc(N(CCCCCCN(CCN2CC(C)(C)NC(C)(C)C2=O)c2nc(NC(C)(C)C)nc(N(CCCCCCN(CCN3CC(C)(C)NC(C)(C)C3=O)Cc3nc(N(CCCC)CCCC)nc(N(CCCC)CCCC)n3)CCN3CC(C)(C)NC(C)(C)C3=O)n2)CCN2CC(C)(C)NC(C)(C)C2=O)n1.

What is the InChIKey of 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one?

The InChIKey is HPUHTTMWQFHUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H185N25O4/c1-28-36-52-77(53-37-29-2)79-102-87(117(59-42-34-7)60-43-35-8)107-88(103-79)118(66-69-122-74-93(14,15)111-97(22,23)81(122)126)61-50-46-47-51-63-120(68-71-124-76-95(18,19)113-99(26,27)83(124)128)90-105-84(109-91(9,10)11)104-89(108-90)119(67-70-123-75-94(16,17)112-98(24,25)82(123)127)62-49-45-44-48-54-114(64-65-121-73-92(12,13)110-96(20,21)80(121)125)72-78-100-85(115(55-38-30-3)56-39-31-4)106-86(101-78)116(57-40-32-5)58-41-33-6/h77,110-113H,28-76H2,1-27H3,(H,104,105,108,109).

What are the key properties of 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one?

1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one has a molecular weight of 1789.74 g/mol, XLogP of 15.83, 60 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]methyl-[6-[[4-(tert-butylamino)-6-[6-[[4-(dibutylamino)-6-nonan-5-yl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one is sourced from PubChem (CID 21136881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).