6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

C37H70N8O4 — CID 19090249

About 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 19090249) has the molecular formula C37H70N8O4 and a molecular weight of 691.02 g/mol. Its IUPAC name is 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• PubChem CID: 19090249
• Molecular Formula: C37H70N8O4
• Molecular Weight: 691.02 g/mol
• Exact Mass: 690.55
• IUPAC Name: 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• SMILES: CCCC(Nc1nc(NCCCCCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1
• InChI: InChI=1S/C37H70N8O4/c1-13-18-28(26-22-34(3,4)44(48-11)35(5,6)23-26)39-32-41-31(38-21-17-15-16-20-30(46)47)42-33(43-32)40-29(19-14-2)27-24-36(7,8)45(49-12)37(9,10)25-27/h26-29H,13-25H2,1-12H3,(H,46,47)(H3,38,39,40,41,42,43)
• InChIKey: VBKAKKGYWMXZEL-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 137.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.02
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The IUPAC name of 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 19090249) is 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The canonical SMILES for 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is CCCC(Nc1nc(NCCCCCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1.

What is the InChIKey of 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The InChIKey is VBKAKKGYWMXZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N8O4/c1-13-18-28(26-22-34(3,4)44(48-11)35(5,6)23-26)39-32-41-31(38-21-17-15-16-20-30(46)47)42-33(43-32)40-29(19-14-2)27-24-36(7,8)45(49-12)37(9,10)25-27/h26-29H,13-25H2,1-12H3,(H,46,47)(H3,38,39,40,41,42,43).

What are the key properties of 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 691.02 g/mol, XLogP of 7.75, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 19090249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).