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

C54H99N3O9S3 — CID 11446048

IUPAC2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCCCC)c1=O
InChIInChI=1S/C54H99N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-43-67-46-34-49(58)64-40-37-55-52(61)56(38-41-65-50(59)35-47-68-44-32-29-26-23-20-17-14-11-8-5-2)54(63)57(53(55)62)39-42-66-51(60)36-48-69-45-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3
InChIKeyPLGGGOFVQGIAKC-UHFFFAOYSA-N
MW1030.60 g/mol
LogP12.93
Rot. Bonds51

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

2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate (PubChem CID 11446048) has the molecular formula C54H99N3O9S3 and a molecular weight of 1030.60 g/mol. Its IUPAC name is 2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Name2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate
PubChem CID11446048
Molecular FormulaC54H99N3O9S3
Molecular Weight1030.60 g/mol
Exact Mass1029.65
IUPAC Name2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCCCC)c1=O
InChIInChI=1S/C54H99N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-43-67-46-34-49(58)64-40-37-55-52(61)56(38-41-65-50(59)35-47-68-44-32-29-26-23-20-17-14-11-8-5-2)54(63)57(53(55)62)39-42-66-51(60)36-48-69-45-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3
InChIKeyPLGGGOFVQGIAKC-UHFFFAOYSA-N
XLogP12.93
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.60
LogP ≤ 512.93
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-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate?
The IUPAC name of 2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate (CID 11446048) is 2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate.
What is the SMILES notation for 2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate?
The canonical SMILES for 2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCCCC)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate?
The InChIKey is PLGGGOFVQGIAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H99N3O9S3/c1-4-7-10-13-16-19-22-25-28-31-43-67-46-34-49(58)64-40-37-55-52(61)56(38-41-65-50(59)35-47-68-44-32-29-26-23-20-17-14-11-8-5-2)54(63)57(53(55)62)39-42-66-51(60)36-48-69-45-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3.
What are the key properties of 2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate?
2-[3,5-bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate has a molecular weight of 1030.60 g/mol, XLogP of 12.93, 51 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-dodecylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 11446048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).