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

C34H40N4O2S — CID 134875931

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

7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione (PubChem CID 134875931) has the molecular formula C34H40N4O2S and a molecular weight of 568.79 g/mol. Its IUPAC name is 7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione.

Molecular Properties

• Compound Name: 7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione
• PubChem CID: 134875931
• Molecular Formula: C34H40N4O2S
• Molecular Weight: 568.79 g/mol
• Exact Mass: 568.29
• IUPAC Name: 7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione
• SMILES: CCSC12C(N(CC)CC)=C(N(CC)CC)C(c3ccccc3)(C(=O)N1c1ccccc1)C(=O)N2c1ccccc1
• InChI: InChI=1S/C34H40N4O2S/c1-6-35(7-2)29-30(36(8-3)9-4)34(41-10-5)37(27-22-16-12-17-23-27)31(39)33(29,26-20-14-11-15-21-26)32(40)38(34)28-24-18-13-19-25-28/h11-25H,6-10H2,1-5H3
• InChIKey: OCMXJYPVDJOGDU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 47.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.79
LogP ≤ 5	6.32
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 7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione?

The IUPAC name of 7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione (CID 134875931) is 7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione.

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

The canonical SMILES for 7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione is CCSC12C(N(CC)CC)=C(N(CC)CC)C(c3ccccc3)(C(=O)N1c1ccccc1)C(=O)N2c1ccccc1.

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

The InChIKey is OCMXJYPVDJOGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2S/c1-6-35(7-2)29-30(36(8-3)9-4)34(41-10-5)37(27-22-16-12-17-23-27)31(39)33(29,26-20-14-11-15-21-26)32(40)38(34)28-24-18-13-19-25-28/h11-25H,6-10H2,1-5H3.

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

7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione has a molecular weight of 568.79 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione is sourced from PubChem (CID 134875931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).