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

C48H87N3O9S3 — CID 139909118

IUPAC2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate
SMILESCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCC)c1=O
InChIInChI=1S/C48H87N3O9S3/c1-4-7-10-13-16-19-22-25-37-61-40-28-43(52)58-34-31-49-46(55)50(32-35-59-44(53)29-41-62-38-26-23-20-17-14-11-8-5-2)48(57)51(47(49)56)33-36-60-45(54)30-42-63-39-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3
InChIKeyKSJPDXYNIZZOFM-UHFFFAOYSA-N
MW946.44 g/mol
LogP10.59
Rot. Bonds45

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

2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate (PubChem CID 139909118) has the molecular formula C48H87N3O9S3 and a molecular weight of 946.44 g/mol. Its IUPAC name is 2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate.

Molecular Properties

Compound Name2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate
PubChem CID139909118
Molecular FormulaC48H87N3O9S3
Molecular Weight946.44 g/mol
Exact Mass945.56
IUPAC Name2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate
SMILESCCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCC)c1=O
InChIInChI=1S/C48H87N3O9S3/c1-4-7-10-13-16-19-22-25-37-61-40-28-43(52)58-34-31-49-46(55)50(32-35-59-44(53)29-41-62-38-26-23-20-17-14-11-8-5-2)48(57)51(47(49)56)33-36-60-45(54)30-42-63-39-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3
InChIKeyKSJPDXYNIZZOFM-UHFFFAOYSA-N
XLogP10.59
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.44
LogP ≤ 510.59
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'}

Analyze 2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate with MolForge

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Related Compounds

butyl 3-decylsulfanylpropanoate
CID 170856947
2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate
CID 145053829
CID 173301944
CID 173301944
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
2-tetradecylsulfanylethyl butanoate
CID 167110320
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate
CID 57002972
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
methyl 3-octadecylsulfanylpropanoate
CID 13036424
2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate
CID 88782967
2,3-dihydroxypropyl 3-hexylsulfanylpropanoate
CID 5362571
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate?
The IUPAC name of 2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate (CID 139909118) is 2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate.
What is the SMILES notation for 2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate?
The canonical SMILES for 2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate is CCCCCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCCCCCC)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate?
The InChIKey is KSJPDXYNIZZOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87N3O9S3/c1-4-7-10-13-16-19-22-25-37-61-40-28-43(52)58-34-31-49-46(55)50(32-35-59-44(53)29-41-62-38-26-23-20-17-14-11-8-5-2)48(57)51(47(49)56)33-36-60-45(54)30-42-63-39-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3.
What are the key properties of 2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate?
2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate has a molecular weight of 946.44 g/mol, XLogP of 10.59, 45 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-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate is sourced from PubChem (CID 139909118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).