3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine

C₂₅H₄₈N₂ — CID 154087421

About 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine

3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine (PubChem CID 154087421) has the molecular formula C₂₅H₄₈N₂ and a molecular weight of 376.67 g/mol. Its IUPAC name is 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine.

Molecular Properties

• Compound Name: 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine
• PubChem CID: 154087421
• Molecular Formula: C₂₅H₄₈N₂
• Molecular Weight: 376.67 g/mol
• Exact Mass: 376.38
• IUPAC Name: 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine
• SMILES: CCCCCCCCCCCCCCCCCC/N=C1\NC(C)=CC1(C)C
• InChI: InChI=1S/C25H48N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24-25(3,4)22-23(2)27-24/h22H,5-21H2,1-4H3,(H,26,27)
• InChIKey: OXLZQDIFPSMHMX-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.67
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine?

The IUPAC name of 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine (CID 154087421) is 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine.

What is the SMILES notation for 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine?

The canonical SMILES for 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine is CCCCCCCCCCCCCCCCCC/N=C1\NC(C)=CC1(C)C.

What is the InChIKey of 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine?

The InChIKey is OXLZQDIFPSMHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24-25(3,4)22-23(2)27-24/h22H,5-21H2,1-4H3,(H,26,27).

What are the key properties of 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine?

3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine has a molecular weight of 376.67 g/mol, XLogP of 8.18, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine is sourced from PubChem (CID 154087421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154087421 — identifiers, structure, computed properties (public domain)

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