2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate

C21H36N6O12 — CID 59245435

IUPAC2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OCCn1c(=O)n(CCOC(=O)NCCOC)c(=O)n(CCOC(=O)NCCOC)c1=O
InChIInChI=1S/C21H36N6O12/c1-34-10-4-22-16(28)37-13-7-25-19(31)26(8-14-38-17(29)23-5-11-35-2)21(33)27(20(25)32)9-15-39-18(30)24-6-12-36-3/h4-15H2,1-3H3,(H,22,28)(H,23,29)(H,24,30)
InChIKeyOSUKUQKBWHTUEO-UHFFFAOYSA-N
MW564.55 g/mol
LogP-2.71
Rot. Bonds18

About 2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate

2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate (PubChem CID 59245435) has the molecular formula C21H36N6O12 and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate
PubChem CID59245435
Molecular FormulaC21H36N6O12
Molecular Weight564.55 g/mol
Exact Mass564.24
IUPAC Name2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OCCn1c(=O)n(CCOC(=O)NCCOC)c(=O)n(CCOC(=O)NCCOC)c1=O
InChIInChI=1S/C21H36N6O12/c1-34-10-4-22-16(28)37-13-7-25-19(31)26(8-14-38-17(29)23-5-11-35-2)21(33)27(20(25)32)9-15-39-18(30)24-6-12-36-3/h4-15H2,1-3H3,(H,22,28)(H,23,29)(H,24,30)
InChIKeyOSUKUQKBWHTUEO-UHFFFAOYSA-N
XLogP-2.71
TPSA208.68 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 5-2.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate?
The IUPAC name of 2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate (CID 59245435) is 2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate.
What is the SMILES notation for 2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate?
The canonical SMILES for 2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate is COCCNC(=O)OCCn1c(=O)n(CCOC(=O)NCCOC)c(=O)n(CCOC(=O)NCCOC)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate?
The InChIKey is OSUKUQKBWHTUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O12/c1-34-10-4-22-16(28)37-13-7-25-19(31)26(8-14-38-17(29)23-5-11-35-2)21(33)27(20(25)32)9-15-39-18(30)24-6-12-36-3/h4-15H2,1-3H3,(H,22,28)(H,23,29)(H,24,30).
What are the key properties of 2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate?
2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate has a molecular weight of 564.55 g/mol, XLogP of -2.71, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(2-methoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 59245435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).