16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane

C35H69N3O6 — CID 145391053

About 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane

16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane (PubChem CID 145391053) has the molecular formula C35H69N3O6 and a molecular weight of 627.95 g/mol. Its IUPAC name is 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane.

Molecular Properties

• Compound Name: 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane
• PubChem CID: 145391053
• Molecular Formula: C35H69N3O6
• Molecular Weight: 627.95 g/mol
• Exact Mass: 627.52
• IUPAC Name: 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane
• SMILES: CC.CC(=O)COCCOCCNC(COCCOCCNC(=O)CCCCCCCCCCCCCCCN)=C1CCC1
• InChI: InChI=1S/C33H63N3O6.C2H6/c1-30(37)28-41-26-24-39-22-20-35-32(31-16-15-17-31)29-42-27-25-40-23-21-36-33(38)18-13-11-9-7-5-3-2-4-6-8-10-12-14-19-34;1-2/h35H,2-29,34H2,1H3,(H,36,38);1-2H3
• InChIKey: IHJUVLLWUGJTJM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 121.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.95
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane?

The IUPAC name of 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane (CID 145391053) is 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane.

What is the SMILES notation for 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane?

The canonical SMILES for 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane is CC.CC(=O)COCCOCCNC(COCCOCCNC(=O)CCCCCCCCCCCCCCCN)=C1CCC1.

What is the InChIKey of 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane?

The InChIKey is IHJUVLLWUGJTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O6.C2H6/c1-30(37)28-41-26-24-39-22-20-35-32(31-16-15-17-31)29-42-27-25-40-23-21-36-33(38)18-13-11-9-7-5-3-2-4-6-8-10-12-14-19-34;1-2/h35H,2-29,34H2,1H3,(H,36,38);1-2H3.

What are the key properties of 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane?

16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane has a molecular weight of 627.95 g/mol, XLogP of 6.23, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-amino-N-[2-[2-[2-cyclobutylidene-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]hexadecanamide;ethane is sourced from PubChem (CID 145391053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).