2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide

C46H85N3O4 — CID 59523006

About 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide

2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide (PubChem CID 59523006) has the molecular formula C46H85N3O4 and a molecular weight of 744.20 g/mol. Its IUPAC name is 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
• PubChem CID: 59523006
• Molecular Formula: C46H85N3O4
• Molecular Weight: 744.20 g/mol
• Exact Mass: 743.65
• IUPAC Name: 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
• SMILES: CCCCCCCCCCC(C)COCCCNC(=O)c1cccc(C(=O)NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1
• InChI: InChI=1S/C46H85N3O4/c1-5-8-11-14-17-19-21-24-30-41(4)39-52-37-28-35-47-45(50)43-33-27-34-44(49-43)46(51)48-36-29-38-53-40-42(31-25-22-16-13-10-7-3)32-26-23-20-18-15-12-9-6-2/h27,33-34,41-42H,5-26,28-32,35-40H2,1-4H3,(H,47,50)(H,48,51)
• InChIKey: JBRNURHRAHIHSM-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.20
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide?

The IUPAC name of 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide (CID 59523006) is 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide.

What is the SMILES notation for 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide?

The canonical SMILES for 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide is CCCCCCCCCCC(C)COCCCNC(=O)c1cccc(C(=O)NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1.

What is the InChIKey of 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide?

The InChIKey is JBRNURHRAHIHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85N3O4/c1-5-8-11-14-17-19-21-24-30-41(4)39-52-37-28-35-47-45(50)43-33-27-34-44(49-43)46(51)48-36-29-38-53-40-42(31-25-22-16-13-10-7-3)32-26-23-20-18-15-12-9-6-2/h27,33-34,41-42H,5-26,28-32,35-40H2,1-4H3,(H,47,50)(H,48,51).

What are the key properties of 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide?

2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide has a molecular weight of 744.20 g/mol, XLogP of 12.42, 39 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 59523006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).