2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate

C45H81N3O9S3 — CID 139909149

About 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate

2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate (PubChem CID 139909149) has the molecular formula C45H81N3O9S3 and a molecular weight of 904.36 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate.

Molecular Properties

• Compound Name: 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate
• PubChem CID: 139909149
• Molecular Formula: C45H81N3O9S3
• Molecular Weight: 904.36 g/mol
• Exact Mass: 903.51
• IUPAC Name: 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate
• SMILES: CCC(SC(C)(C)CC(C)(C)C)C(=O)OCCn1c(=O)n(CCOC(=O)C(CC)SC(C)(C)CC(C)(C)C)c(=O)n(CCOC(=O)C(CC)SC(C)(C)CC(C)(C)C)c1=O
• InChI: InChI=1S/C45H81N3O9S3/c1-19-31(58-43(13,14)28-40(4,5)6)34(49)55-25-22-46-37(52)47(23-26-56-35(50)32(20-2)59-44(15,16)29-41(7,8)9)39(54)48(38(46)53)24-27-57-36(51)33(21-3)60-45(17,18)30-42(10,11)12/h31-33H,19-30H2,1-18H3
• InChIKey: RRCQFNOZUNLTJU-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 144.90 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.36
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate?

The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate (CID 139909149) is 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate.

What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate?

The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate is CCC(SC(C)(C)CC(C)(C)C)C(=O)OCCn1c(=O)n(CCOC(=O)C(CC)SC(C)(C)CC(C)(C)C)c(=O)n(CCOC(=O)C(CC)SC(C)(C)CC(C)(C)C)c1=O.

What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate?

The InChIKey is RRCQFNOZUNLTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H81N3O9S3/c1-19-31(58-43(13,14)28-40(4,5)6)34(49)55-25-22-46-37(52)47(23-26-56-35(50)32(20-2)59-44(15,16)29-41(7,8)9)39(54)48(38(46)53)24-27-57-36(51)33(21-3)60-45(17,18)30-42(10,11)12/h31-33H,19-30H2,1-18H3.

What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate?

2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate has a molecular weight of 904.36 g/mol, XLogP of 8.98, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate is sourced from PubChem (CID 139909149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).