[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate

C36H31N3O9 — CID 129034108

About [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate

[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate (PubChem CID 129034108) has the molecular formula C36H31N3O9 and a molecular weight of 649.66 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate
• PubChem CID: 129034108
• Molecular Formula: C36H31N3O9
• Molecular Weight: 649.66 g/mol
• Exact Mass: 649.21
• IUPAC Name: [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate
• SMILES: Cn1c(=O)n(CC(O)COC(=O)c2ccc3ccccc3c2)c(=O)n(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)c1=O
• InChI: InChI=1S/C36H31N3O9/c1-37-34(44)38(18-27(40)20-47-32(42)26-15-14-22-8-2-3-9-23(22)16-26)36(46)39(35(37)45)19-28(41)21-48-33(43)31-29-12-6-4-10-24(29)17-25-11-5-7-13-30(25)31/h2-17,27-28,40-41H,18-21H2,1H3
• InChIKey: OQTOXSRBXPKSQY-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 159.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate?

The IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate (CID 129034108) is [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate.

What is the SMILES notation for [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate?

The canonical SMILES for [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate is Cn1c(=O)n(CC(O)COC(=O)c2ccc3ccccc3c2)c(=O)n(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)c1=O.

What is the InChIKey of [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate?

The InChIKey is OQTOXSRBXPKSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O9/c1-37-34(44)38(18-27(40)20-47-32(42)26-15-14-22-8-2-3-9-23(22)16-26)36(46)39(35(37)45)19-28(41)21-48-33(43)31-29-12-6-4-10-24(29)17-25-11-5-7-13-30(25)31/h2-17,27-28,40-41H,18-21H2,1H3.

What are the key properties of [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate?

[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate has a molecular weight of 649.66 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate is sourced from PubChem (CID 129034108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).