4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione

C35H42N4O2S — CID 134875932

About 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione

4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione (PubChem CID 134875932) has the molecular formula C35H42N4O2S and a molecular weight of 582.81 g/mol. Its IUPAC name is 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione.

Molecular Properties

• Compound Name: 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione
• PubChem CID: 134875932
• Molecular Formula: C35H42N4O2S
• Molecular Weight: 582.81 g/mol
• Exact Mass: 582.30
• IUPAC Name: 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione
• SMILES: CCSC12C(N(CC)CC)=C(N(CC)CC)C(Cc3ccccc3)(C(=O)N1c1ccccc1)C(=O)N2c1ccccc1
• InChI: InChI=1S/C35H42N4O2S/c1-6-36(7-2)30-31(37(8-3)9-4)35(42-10-5)38(28-22-16-12-17-23-28)32(40)34(30,26-27-20-14-11-15-21-27)33(41)39(35)29-24-18-13-19-25-29/h11-25H,6-10,26H2,1-5H3
• InChIKey: NKBHJXDEHISODU-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 47.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.81
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione?

The IUPAC name of 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione (CID 134875932) is 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione.

What is the SMILES notation for 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione?

The canonical SMILES for 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione is CCSC12C(N(CC)CC)=C(N(CC)CC)C(Cc3ccccc3)(C(=O)N1c1ccccc1)C(=O)N2c1ccccc1.

What is the InChIKey of 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione?

The InChIKey is NKBHJXDEHISODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O2S/c1-6-36(7-2)30-31(37(8-3)9-4)35(42-10-5)38(28-22-16-12-17-23-28)32(40)34(30,26-27-20-14-11-15-21-27)33(41)39(35)29-24-18-13-19-25-29/h11-25H,6-10,26H2,1-5H3.

What are the key properties of 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione?

4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione has a molecular weight of 582.81 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione is sourced from PubChem (CID 134875932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).