2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate

C20H30N6O12 — CID 130209579

About 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate

2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate (PubChem CID 130209579) has the molecular formula C20H30N6O12 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate
• PubChem CID: 130209579
• Molecular Formula: C20H30N6O12
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate
• SMILES: COCCn1c(=O)n(CCOCn2c(=O)n(COC)c(=O)n(COC)c2=O)c(=O)n(CCOC(C)=O)c1=O
• InChI: InChI=1S/C20H30N6O12/c1-14(27)38-10-7-23-16(29)21(5-8-34-2)15(28)22(17(23)30)6-9-37-13-26-19(32)24(11-35-3)18(31)25(12-36-4)20(26)33/h5-13H2,1-4H3
• InChIKey: WSMPIHIWSWVFSP-UHFFFAOYSA-N
• XLogP: -4.25
• TPSA: 195.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	-4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate?

The IUPAC name of 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate (CID 130209579) is 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate.

What is the SMILES notation for 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate?

The canonical SMILES for 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate is COCCn1c(=O)n(CCOCn2c(=O)n(COC)c(=O)n(COC)c2=O)c(=O)n(CCOC(C)=O)c1=O.

What is the InChIKey of 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate?

The InChIKey is WSMPIHIWSWVFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O12/c1-14(27)38-10-7-23-16(29)21(5-8-34-2)15(28)22(17(23)30)6-9-37-13-26-19(32)24(11-35-3)18(31)25(12-36-4)20(26)33/h5-13H2,1-4H3.

What are the key properties of 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate?

2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate has a molecular weight of 546.49 g/mol, XLogP of -4.25, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate is sourced from PubChem (CID 130209579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).