N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C33H55F3N4O5S — CID 102182224

About N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 102182224) has the molecular formula C33H55F3N4O5S and a molecular weight of 676.89 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 102182224
• Molecular Formula: C33H55F3N4O5S
• Molecular Weight: 676.89 g/mol
• Exact Mass: 676.38
• IUPAC Name: N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: O=C(NCCOCCOCCNCCOCCOCCCCCCCCCCCCCCS)c1ccc(C2(C(F)(F)F)N=N2)cc1
• InChI: InChI=1S/C33H55F3N4O5S/c34-33(35,36)32(39-40-32)30-15-13-29(14-16-30)31(41)38-19-23-45-27-26-44-22-18-37-17-21-43-25-24-42-20-11-9-7-5-3-1-2-4-6-8-10-12-28-46/h13-16,37,46H,1-12,17-28H2,(H,38,41)
• InChIKey: KHNHZJPWSKBHQN-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 102.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.89
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 102182224) is N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is O=C(NCCOCCOCCNCCOCCOCCCCCCCCCCCCCCS)c1ccc(C2(C(F)(F)F)N=N2)cc1.

What is the InChIKey of N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is KHNHZJPWSKBHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55F3N4O5S/c34-33(35,36)32(39-40-32)30-15-13-29(14-16-30)31(41)38-19-23-45-27-26-44-22-18-37-17-21-43-25-24-42-20-11-9-7-5-3-1-2-4-6-8-10-12-28-46/h13-16,37,46H,1-12,17-28H2,(H,38,41).

What are the key properties of N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 676.89 g/mol, XLogP of 6.86, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 102182224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).