N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine

C49H101N3O3 — CID 157235498

About N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine

N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine (PubChem CID 157235498) has the molecular formula C49H101N3O3 and a molecular weight of 780.36 g/mol. Its IUPAC name is N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine.

Molecular Properties

• Compound Name: N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine
• PubChem CID: 157235498
• Molecular Formula: C49H101N3O3
• Molecular Weight: 780.36 g/mol
• Exact Mass: 779.78
• IUPAC Name: N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine
• SMILES: CCCCCCC/C=N/C(C)(C)C.CCCCCCCCCCCCCCCCCCCCC/C=N/C(C)(C)C.COCCOCCOC/C=N/C(C)(C)C
• InChI: InChI=1S/C26H53N.C12H25N.C11H23NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-26(2,3)4;1-5-6-7-8-9-10-11-13-12(2,3)4;1-11(2,3)12-5-6-14-9-10-15-8-7-13-4/h25H,5-24H2,1-4H3;11H,5-10H2,1-4H3;5H,6-10H2,1-4H3/b27-25+;13-11+;12-5+
• InChIKey: AUOWRTZQHOMJTG-ZCMHAYKBSA-N
• XLogP: 15.43
• TPSA: 64.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.36
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine?

The IUPAC name of N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine (CID 157235498) is N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine.

What is the SMILES notation for N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine?

The canonical SMILES for N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine is CCCCCCC/C=N/C(C)(C)C.CCCCCCCCCCCCCCCCCCCCC/C=N/C(C)(C)C.COCCOCCOC/C=N/C(C)(C)C.

What is the InChIKey of N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine?

The InChIKey is AUOWRTZQHOMJTG-ZCMHAYKBSA-N. The full InChI is InChI=1S/C26H53N.C12H25N.C11H23NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-26(2,3)4;1-5-6-7-8-9-10-11-13-12(2,3)4;1-11(2,3)12-5-6-14-9-10-15-8-7-13-4/h25H,5-24H2,1-4H3;11H,5-10H2,1-4H3;5H,6-10H2,1-4H3/b27-25+;13-11+;12-5+.

What are the key properties of N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine?

N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine has a molecular weight of 780.36 g/mol, XLogP of 15.43, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyldocosan-1-imine;N-tert-butyl-2-[2-(2-methoxyethoxy)ethoxy]ethanimine;N-tert-butyloctan-1-imine is sourced from PubChem (CID 157235498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).