4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate

C47H84N6O11 — CID 102023738

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

4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate (PubChem CID 102023738) has the molecular formula C47H84N6O11 and a molecular weight of 909.22 g/mol. Its IUPAC name is 4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate.

Molecular Properties

• Compound Name: 4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate
• PubChem CID: 102023738
• Molecular Formula: C47H84N6O11
• Molecular Weight: 909.22 g/mol
• Exact Mass: 908.62
• IUPAC Name: 4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC(CC)CCCC)c(=O)n(CCCCCCNC(=O)OCC(CC)CCCC)c1=O
• InChI: InChI=1S/C47H84N6O11/c1-6-11-27-39(8-3)37-63-43(56)49-30-20-14-17-23-33-52-45(58)51(32-22-16-13-19-29-48-42(55)62-36-26-25-35-61-41(54)10-5)46(59)53(47(52)60)34-24-18-15-21-31-50-44(57)64-38-40(9-4)28-12-7-2/h10,39-40H,5-9,11-38H2,1-4H3,(H,48,55)(H,49,56)(H,50,57)
• InChIKey: KEIJLMHNKBQOPI-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 207.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.22
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate?

The IUPAC name of 4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate (CID 102023738) is 4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate.

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

The canonical SMILES for 4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC(CC)CCCC)c(=O)n(CCCCCCNC(=O)OCC(CC)CCCC)c1=O.

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

The InChIKey is KEIJLMHNKBQOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H84N6O11/c1-6-11-27-39(8-3)37-63-43(56)49-30-20-14-17-23-33-52-45(58)51(32-22-16-13-19-29-48-42(55)62-36-26-25-35-61-41(54)10-5)46(59)53(47(52)60)34-24-18-15-21-31-50-44(57)64-38-40(9-4)28-12-7-2/h10,39-40H,5-9,11-38H2,1-4H3,(H,48,55)(H,49,56)(H,50,57).

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

4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate has a molecular weight of 909.22 g/mol, XLogP of 7.97, 39 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate is sourced from PubChem (CID 102023738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).