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

C32H29N3O9 — CID 129034125

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

[2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate (PubChem CID 129034125) has the molecular formula C32H29N3O9 and a molecular weight of 599.60 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate
• PubChem CID: 129034125
• Molecular Formula: C32H29N3O9
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.19
• IUPAC Name: [2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate
• SMILES: Cn1c(=O)n(CC(O)COC(=O)c2ccc3ccccc3c2)c(=O)n(CC(CO)OC(=O)c2ccc3ccccc3c2)c1=O
• InChI: InChI=1S/C32H29N3O9/c1-33-30(40)34(16-26(37)19-43-28(38)24-12-10-20-6-2-4-8-22(20)14-24)32(42)35(31(33)41)17-27(18-36)44-29(39)25-13-11-21-7-3-5-9-23(21)15-25/h2-15,26-27,36-37H,16-19H2,1H3
• InChIKey: LJLPAPQPUONUIY-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

Frequently Asked Questions

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

The IUPAC name of [2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate (CID 129034125) is [2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate.

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

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

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

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

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

[2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-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 [2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate is sourced from PubChem (CID 129034125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).