2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate

C72H135N3O9S3 — CID 56974404

IUPAC2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C72H135N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61-85-64-52-67(76)82-58-55-73-70(79)74(56-59-83-68(77)53-65-86-62-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72(81)75(71(73)80)57-60-84-69(78)54-66-87-63-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3
InChIKeyLLTUMJVNEJZISS-UHFFFAOYSA-N
MW1283.08 g/mol
LogP19.96
Rot. Bonds69

About 2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate

2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate (PubChem CID 56974404) has the molecular formula C72H135N3O9S3 and a molecular weight of 1283.08 g/mol. Its IUPAC name is 2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate.

Molecular Properties

Compound Name2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate
PubChem CID56974404
Molecular FormulaC72H135N3O9S3
Molecular Weight1283.08 g/mol
Exact Mass1281.94
IUPAC Name2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C72H135N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61-85-64-52-67(76)82-58-55-73-70(79)74(56-59-83-68(77)53-65-86-62-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72(81)75(71(73)80)57-60-84-69(78)54-66-87-63-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3
InChIKeyLLTUMJVNEJZISS-UHFFFAOYSA-N
XLogP19.96
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds69
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.08
LogP ≤ 519.96
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-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate?
The IUPAC name of 2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate (CID 56974404) is 2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate.
What is the SMILES notation for 2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate?
The canonical SMILES for 2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate is CCCCCCCCCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCCCCCC)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate?
The InChIKey is LLTUMJVNEJZISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H135N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61-85-64-52-67(76)82-58-55-73-70(79)74(56-59-83-68(77)53-65-86-62-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72(81)75(71(73)80)57-60-84-69(78)54-66-87-63-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3.
What are the key properties of 2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate?
2-[3,5-bis[2-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate has a molecular weight of 1283.08 g/mol, XLogP of 19.96, 69 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-(3-octadecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-octadecylsulfanylpropanoate is sourced from PubChem (CID 56974404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).