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

C34H33N3O9 — CID 129034159

IUPAC[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate
SMILESCCCn1c(=O)n(CC(O)COC(=O)c2cccc3ccccc23)c(=O)n(CC(O)COC(=O)c2cccc3ccccc23)c1=O
InChIInChI=1S/C34H33N3O9/c1-2-17-35-32(42)36(18-24(38)20-45-30(40)28-15-7-11-22-9-3-5-13-26(22)28)34(44)37(33(35)43)19-25(39)21-46-31(41)29-16-8-12-23-10-4-6-14-27(23)29/h3-16,24-25,38-39H,2,17-21H2,1H3
InChIKeyQNNNTVREBJHZCH-UHFFFAOYSA-N
MW627.65 g/mol
LogP2.32
Rot. Bonds12

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

[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate (PubChem CID 129034159) has the molecular formula C34H33N3O9 and a molecular weight of 627.65 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate
PubChem CID129034159
Molecular FormulaC34H33N3O9
Molecular Weight627.65 g/mol
Exact Mass627.22
IUPAC Name[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate
SMILESCCCn1c(=O)n(CC(O)COC(=O)c2cccc3ccccc23)c(=O)n(CC(O)COC(=O)c2cccc3ccccc23)c1=O
InChIInChI=1S/C34H33N3O9/c1-2-17-35-32(42)36(18-24(38)20-45-30(40)28-15-7-11-22-9-3-5-13-26(22)28)34(44)37(33(35)43)19-25(39)21-46-31(41)29-16-8-12-23-10-4-6-14-27(23)29/h3-16,24-25,38-39H,2,17-21H2,1H3
InChIKeyQNNNTVREBJHZCH-UHFFFAOYSA-N
XLogP2.32
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate?
The IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate (CID 129034159) is [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate is CCCn1c(=O)n(CC(O)COC(=O)c2cccc3ccccc23)c(=O)n(CC(O)COC(=O)c2cccc3ccccc23)c1=O.
What is the InChIKey of [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate?
The InChIKey is QNNNTVREBJHZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O9/c1-2-17-35-32(42)36(18-24(38)20-45-30(40)28-15-7-11-22-9-3-5-13-26(22)28)34(44)37(33(35)43)19-25(39)21-46-31(41)29-16-8-12-23-10-4-6-14-27(23)29/h3-16,24-25,38-39H,2,17-21H2,1H3.
What are the key properties of [2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate?
[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate has a molecular weight of 627.65 g/mol, XLogP of 2.32, 12 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-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate is sourced from PubChem (CID 129034159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).