3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane

C32H60N2O7S2 — CID 166552125

About 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane

3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane (PubChem CID 166552125) has the molecular formula C32H60N2O7S2 and a molecular weight of 648.97 g/mol. Its IUPAC name is 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane.

Molecular Properties

• Compound Name: 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane
• PubChem CID: 166552125
• Molecular Formula: C32H60N2O7S2
• Molecular Weight: 648.97 g/mol
• Exact Mass: 648.38
• IUPAC Name: 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane
• SMILES: CC.CNCCCOCCOCCOCCNC(=O)c1cccc(OCC(C)(OCCOCC(C)C)SSC(C)(C)C)c1
• InChI: InChI=1S/C30H54N2O7S2.C2H6/c1-25(2)23-37-20-21-39-30(6,41-40-29(3,4)5)24-38-27-11-8-10-26(22-27)28(33)32-13-15-35-17-19-36-18-16-34-14-9-12-31-7;1-2/h8,10-11,22,25,31H,9,12-21,23-24H2,1-7H3,(H,32,33);1-2H3
• InChIKey: OOXZXBLCTSSIFY-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 96.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.97
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane?

The IUPAC name of 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane (CID 166552125) is 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane.

What is the SMILES notation for 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane?

The canonical SMILES for 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane is CC.CNCCCOCCOCCOCCNC(=O)c1cccc(OCC(C)(OCCOCC(C)C)SSC(C)(C)C)c1.

What is the InChIKey of 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane?

The InChIKey is OOXZXBLCTSSIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O7S2.C2H6/c1-25(2)23-37-20-21-39-30(6,41-40-29(3,4)5)24-38-27-11-8-10-26(22-27)28(33)32-13-15-35-17-19-36-18-16-34-14-9-12-31-7;1-2/h8,10-11,22,25,31H,9,12-21,23-24H2,1-7H3,(H,32,33);1-2H3.

What are the key properties of 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane?

3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane has a molecular weight of 648.97 g/mol, XLogP of 6.07, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane is sourced from PubChem (CID 166552125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).