2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate

C31H52N6O9 — CID 20801392

About 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate

2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate (PubChem CID 20801392) has the molecular formula C31H52N6O9 and a molecular weight of 652.79 g/mol. Its IUPAC name is 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
• PubChem CID: 20801392
• Molecular Formula: C31H52N6O9
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.38
• IUPAC Name: 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(C)=O)c(=O)n(CCCCCCNC(C)=O)c1=O
• InChI: InChI=1S/C31H52N6O9/c1-4-27(40)45-23-24-46-28(41)34-19-13-7-10-16-22-37-30(43)35(20-14-8-5-11-17-32-25(2)38)29(42)36(31(37)44)21-15-9-6-12-18-33-26(3)39/h4H,1,5-24H2,2-3H3,(H,32,38)(H,33,39)(H,34,41)
• InChIKey: WWHGPQPUMUJKDI-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 188.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate?

The IUPAC name of 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate (CID 20801392) is 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(C)=O)c(=O)n(CCCCCCNC(C)=O)c1=O.

What is the InChIKey of 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate?

The InChIKey is WWHGPQPUMUJKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N6O9/c1-4-27(40)45-23-24-46-28(41)34-19-13-7-10-16-22-37-30(43)35(20-14-8-5-11-17-32-25(2)38)29(42)36(31(37)44)21-15-9-6-12-18-33-26(3)39/h4H,1,5-24H2,2-3H3,(H,32,38)(H,33,39)(H,34,41).

What are the key properties of 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate?

2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate has a molecular weight of 652.79 g/mol, XLogP of 1.58, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 20801392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).