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

C60H111N3O9S3 — CID 88812437

IUPAC2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C60H111N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-49-73-52-40-55(64)70-46-43-61-58(67)62(44-47-71-56(65)41-53-74-50-38-35-32-29-26-23-20-17-14-11-8-5-2)60(69)63(59(61)68)45-48-72-57(66)42-54-75-51-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyJCPPCFBUDMSZNY-UHFFFAOYSA-N
MW1114.76 g/mol
LogP15.27
Rot. Bonds57

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

2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate (PubChem CID 88812437) has the molecular formula C60H111N3O9S3 and a molecular weight of 1114.76 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate
PubChem CID88812437
Molecular FormulaC60H111N3O9S3
Molecular Weight1114.76 g/mol
Exact Mass1113.75
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C60H111N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-49-73-52-40-55(64)70-46-43-61-58(67)62(44-47-71-56(65)41-53-74-50-38-35-32-29-26-23-20-17-14-11-8-5-2)60(69)63(59(61)68)45-48-72-57(66)42-54-75-51-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyJCPPCFBUDMSZNY-UHFFFAOYSA-N
XLogP15.27
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds57
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.76
LogP ≤ 515.27
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-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate (CID 88812437) is 2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate is CCCCCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCCCCCC)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate?
The InChIKey is JCPPCFBUDMSZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H111N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-49-73-52-40-55(64)70-46-43-61-58(67)62(44-47-71-56(65)41-53-74-50-38-35-32-29-26-23-20-17-14-11-8-5-2)60(69)63(59(61)68)45-48-72-57(66)42-54-75-51-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate?
2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate has a molecular weight of 1114.76 g/mol, XLogP of 15.27, 57 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-trioxo-3,5-bis[2-(3-tetradecylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-tetradecylsulfanylpropanoate is sourced from PubChem (CID 88812437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).