[3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate

C32H29N3O9 — CID 129034137

About [3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate

[3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate (PubChem CID 129034137) has the molecular formula C32H29N3O9 and a molecular weight of 599.60 g/mol. Its IUPAC name is [3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate.

Molecular Properties

• Compound Name: [3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate
• PubChem CID: 129034137
• Molecular Formula: C32H29N3O9
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.19
• IUPAC Name: [3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate
• SMILES: Cn1c(=O)n(CC(O)COC(=O)c2ccccc2)c(=O)n(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)c1=O
• InChI: InChI=1S/C32H29N3O9/c1-33-30(40)34(16-23(36)18-43-28(38)20-9-3-2-4-10-20)32(42)35(31(33)41)17-24(37)19-44-29(39)27-25-13-7-5-11-21(25)15-22-12-6-8-14-26(22)27/h2-15,23-24,36-37H,16-19H2,1H3
• InChIKey: GDMFDVLFQWCDHB-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 159.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	1.45
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 [3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate?

The IUPAC name of [3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate (CID 129034137) is [3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate.

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

The canonical SMILES for [3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate is Cn1c(=O)n(CC(O)COC(=O)c2ccccc2)c(=O)n(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)c1=O.

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

The InChIKey is GDMFDVLFQWCDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O9/c1-33-30(40)34(16-23(36)18-43-28(38)20-9-3-2-4-10-20)32(42)35(31(33)41)17-24(37)19-44-29(39)27-25-13-7-5-11-21(25)15-22-12-6-8-14-26(22)27/h2-15,23-24,36-37H,16-19H2,1H3.

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

[3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate has a molecular weight of 599.60 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate is sourced from PubChem (CID 129034137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).