5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C26H40N6O13 — CID 131972202

About 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 131972202) has the molecular formula C26H40N6O13 and a molecular weight of 644.64 g/mol. Its IUPAC name is 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

• Compound Name: 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
• PubChem CID: 131972202
• Molecular Formula: C26H40N6O13
• Molecular Weight: 644.64 g/mol
• Exact Mass: 644.27
• IUPAC Name: 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
• SMILES: COCCCCCOC(=O)CCn1c(=O)n(C)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)c1=O
• InChI: InChI=1S/C26H40N6O13/c1-27-21(36)28(9-7-19(34)44-16-6-4-5-15-42-2)23(38)29(22(27)37)10-8-20(35)45-18-13-32-25(40)30(11-14-33)24(39)31(26(32)41)12-17-43-3/h33H,4-18H2,1-3H3
• InChIKey: PGLIYABTUNROOC-UHFFFAOYSA-N
• XLogP: -3.78
• TPSA: 223.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.64
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?

The IUPAC name of 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 131972202) is 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

What is the SMILES notation for 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?

The canonical SMILES for 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is COCCCCCOC(=O)CCn1c(=O)n(C)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)c1=O.

What is the InChIKey of 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?

The InChIKey is PGLIYABTUNROOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O13/c1-27-21(36)28(9-7-19(34)44-16-6-4-5-15-42-2)23(38)29(22(27)37)10-8-20(35)45-18-13-32-25(40)30(11-14-33)24(39)31(26(32)41)12-17-43-3/h33H,4-18H2,1-3H3.

What are the key properties of 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?

5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 644.64 g/mol, XLogP of -3.78, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 131972202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).