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

C24H42N6O12 — CID 59245405

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

2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate (PubChem CID 59245405) has the molecular formula C24H42N6O12 and a molecular weight of 606.63 g/mol. Its IUPAC name is 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate.

Molecular Properties

• Compound Name: 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate
• PubChem CID: 59245405
• Molecular Formula: C24H42N6O12
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.29
• IUPAC Name: 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate
• SMILES: CCOCCNC(=O)OCCn1c(=O)n(CCOC(=O)NCCOCC)c(=O)n(CCOC(=O)NCCOCC)c1=O
• InChI: InChI=1S/C24H42N6O12/c1-4-37-13-7-25-19(31)40-16-10-28-22(34)29(11-17-41-20(32)26-8-14-38-5-2)24(36)30(23(28)35)12-18-42-21(33)27-9-15-39-6-3/h4-18H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)
• InChIKey: VFVIAAQZBGHZEO-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 208.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate?

The IUPAC name of 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate (CID 59245405) is 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate.

What is the SMILES notation for 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate?

The canonical SMILES for 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate is CCOCCNC(=O)OCCn1c(=O)n(CCOC(=O)NCCOCC)c(=O)n(CCOC(=O)NCCOCC)c1=O.

What is the InChIKey of 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate?

The InChIKey is VFVIAAQZBGHZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O12/c1-4-37-13-7-25-19(31)40-16-10-28-22(34)29(11-17-41-20(32)26-8-14-38-5-2)24(36)30(23(28)35)12-18-42-21(33)27-9-15-39-6-3/h4-18H2,1-3H3,(H,25,31)(H,26,32)(H,27,33).

What are the key properties of 2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate?

2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate has a molecular weight of 606.63 g/mol, XLogP of -1.54, 21 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-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate is sourced from PubChem (CID 59245405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).