6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

C100H190N16O8 — CID 19090215

About 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 19090215) has the molecular formula C100H190N16O8 and a molecular weight of 1744.72 g/mol. Its IUPAC name is 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• PubChem CID: 19090215
• Molecular Formula: C100H190N16O8
• Molecular Weight: 1744.72 g/mol
• Exact Mass: 1743.50
• IUPAC Name: 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• SMILES: CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCCCCC(=O)O)nc(N(CCCCCCN(c3nc(NCCCCCC(=O)O)nc(NC(CCC)C4CC(C)(C)N(OCCCCCCCC)C(C)(C)C4)n3)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
• InChI: InChI=1S/C100H190N16O8/c1-23-29-33-37-43-55-67-121-113-93(7,8)71-79(72-94(113,9)10)83(59-27-5)103-89-105-87(101-63-51-47-49-61-85(117)118)107-91(109-89)111(81-75-97(15,16)115(98(17,18)76-81)123-69-57-45-39-35-31-25-3)65-53-41-42-54-66-112(82-77-99(19,20)116(100(21,22)78-82)124-70-58-46-40-36-32-26-4)92-108-88(102-64-52-48-50-62-86(119)120)106-90(110-92)104-84(60-28-6)80-73-95(11,12)114(96(13,14)74-80)122-68-56-44-38-34-30-24-2/h79-84H,23-78H2,1-22H3,(H,117,118)(H,119,120)(H2,101,103,105,107,109)(H2,102,104,106,108,110)
• InChIKey: COFPUHHSIFRNPY-UHFFFAOYSA-N
• XLogP: 24.95
• TPSA: 256.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 67
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1744.72
LogP ≤ 5	24.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The IUPAC name of 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 19090215) is 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The canonical SMILES for 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCCCCC(=O)O)nc(N(CCCCCCN(c3nc(NCCCCCC(=O)O)nc(NC(CCC)C4CC(C)(C)N(OCCCCCCCC)C(C)(C)C4)n3)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C.

What is the InChIKey of 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The InChIKey is COFPUHHSIFRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H190N16O8/c1-23-29-33-37-43-55-67-121-113-93(7,8)71-79(72-94(113,9)10)83(59-27-5)103-89-105-87(101-63-51-47-49-61-85(117)118)107-91(109-89)111(81-75-97(15,16)115(98(17,18)76-81)123-69-57-45-39-35-31-25-3)65-53-41-42-54-66-112(82-77-99(19,20)116(100(21,22)78-82)124-70-58-46-40-36-32-26-4)92-108-88(102-64-52-48-50-62-86(119)120)106-90(110-92)104-84(60-28-6)80-73-95(11,12)114(96(13,14)74-80)122-68-56-44-38-34-30-24-2/h79-84H,23-78H2,1-22H3,(H,117,118)(H,119,120)(H2,101,103,105,107,109)(H2,102,104,106,108,110).

What are the key properties of 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 1744.72 g/mol, XLogP of 24.95, 67 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[6-[[4-(5-carboxypentylamino)-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)amino]-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 19090215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).