2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C33H57N3O18 — CID 134392267

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCOCCOCCOC(=O)CCn1c(=O)n(CCC(=O)OCCOCCOCCOC)c(=O)n(CCC(=O)OCCOCCOCCOC)c1=O
InChIInChI=1S/C33H57N3O18/c1-43-10-13-46-16-19-49-22-25-52-28(37)4-7-34-31(40)35(8-5-29(38)53-26-23-50-20-17-47-14-11-44-2)33(42)36(32(34)41)9-6-30(39)54-27-24-51-21-18-48-15-12-45-3/h4-27H2,1-3H3
InChIKeyWPCJUECLWMPYRT-UHFFFAOYSA-N
MW783.82 g/mol
LogP-1.99
Rot. Bonds36

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 134392267) has the molecular formula C33H57N3O18 and a molecular weight of 783.82 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID134392267
Molecular FormulaC33H57N3O18
Molecular Weight783.82 g/mol
Exact Mass783.36
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCOCCOCCOC(=O)CCn1c(=O)n(CCC(=O)OCCOCCOCCOC)c(=O)n(CCC(=O)OCCOCCOCCOC)c1=O
InChIInChI=1S/C33H57N3O18/c1-43-10-13-46-16-19-49-22-25-52-28(37)4-7-34-31(40)35(8-5-29(38)53-26-23-50-20-17-47-14-11-44-2)33(42)36(32(34)41)9-6-30(39)54-27-24-51-21-18-48-15-12-45-3/h4-27H2,1-3H3
InChIKeyWPCJUECLWMPYRT-UHFFFAOYSA-N
XLogP-1.99
TPSA227.97 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.82
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 134392267) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is COCCOCCOCCOC(=O)CCn1c(=O)n(CCC(=O)OCCOCCOCCOC)c(=O)n(CCC(=O)OCCOCCOCCOC)c1=O.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is WPCJUECLWMPYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N3O18/c1-43-10-13-46-16-19-49-22-25-52-28(37)4-7-34-31(40)35(8-5-29(38)53-26-23-50-20-17-47-14-11-44-2)33(42)36(32(34)41)9-6-30(39)54-27-24-51-21-18-48-15-12-45-3/h4-27H2,1-3H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 783.82 g/mol, XLogP of -1.99, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 134392267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).