2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate

C51H93N3O9S3 — CID 22759772

IUPAC2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate
SMILESCCCCCCCCCCCCSCC(=O)OCCn1c(=O)n(CCOC(=O)CSCCCCCCCCCCCC)c(=O)n(CCOC(=O)CSCCCCCCCCCCCC)c1=O
InChIInChI=1S/C51H93N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-40-64-43-46(55)61-37-34-52-49(58)53(35-38-62-47(56)44-65-41-32-29-26-23-20-17-14-11-8-5-2)51(60)54(50(52)59)36-39-63-48(57)45-66-42-33-30-27-24-21-18-15-12-9-6-3/h4-45H2,1-3H3
InChIKeyHVCSQDBQXDIHIQ-UHFFFAOYSA-N
MW988.52 g/mol
LogP11.76
Rot. Bonds48

About 2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate

2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate (PubChem CID 22759772) has the molecular formula C51H93N3O9S3 and a molecular weight of 988.52 g/mol. Its IUPAC name is 2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate.

Molecular Properties

Compound Name2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate
PubChem CID22759772
Molecular FormulaC51H93N3O9S3
Molecular Weight988.52 g/mol
Exact Mass987.61
IUPAC Name2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate
SMILESCCCCCCCCCCCCSCC(=O)OCCn1c(=O)n(CCOC(=O)CSCCCCCCCCCCCC)c(=O)n(CCOC(=O)CSCCCCCCCCCCCC)c1=O
InChIInChI=1S/C51H93N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-40-64-43-46(55)61-37-34-52-49(58)53(35-38-62-47(56)44-65-41-32-29-26-23-20-17-14-11-8-5-2)51(60)54(50(52)59)36-39-63-48(57)45-66-42-33-30-27-24-21-18-15-12-9-6-3/h4-45H2,1-3H3
InChIKeyHVCSQDBQXDIHIQ-UHFFFAOYSA-N
XLogP11.76
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.52
LogP ≤ 511.76
H-Bond Donors ≤ 50
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-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate?
The IUPAC name of 2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate (CID 22759772) is 2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate.
What is the SMILES notation for 2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate?
The canonical SMILES for 2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate is CCCCCCCCCCCCSCC(=O)OCCn1c(=O)n(CCOC(=O)CSCCCCCCCCCCCC)c(=O)n(CCOC(=O)CSCCCCCCCCCCCC)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate?
The InChIKey is HVCSQDBQXDIHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H93N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-40-64-43-46(55)61-37-34-52-49(58)53(35-38-62-47(56)44-65-41-32-29-26-23-20-17-14-11-8-5-2)51(60)54(50(52)59)36-39-63-48(57)45-66-42-33-30-27-24-21-18-15-12-9-6-3/h4-45H2,1-3H3.
What are the key properties of 2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate?
2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate has a molecular weight of 988.52 g/mol, XLogP of 11.76, 48 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(2-dodecylsulfanylacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-dodecylsulfanylacetate is sourced from PubChem (CID 22759772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).