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

C36H63N3O9S3 — CID 57250438

IUPAC2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate
SMILESCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCC)c1=O
InChIInChI=1S/C36H63N3O9S3/c1-4-7-10-13-25-49-28-16-31(40)46-22-19-37-34(43)38(20-23-47-32(41)17-29-50-26-14-11-8-5-2)36(45)39(35(37)44)21-24-48-33(42)18-30-51-27-15-12-9-6-3/h4-30H2,1-3H3
InChIKeyRTPPQQHXPKGHGU-UHFFFAOYSA-N
MW778.11 g/mol
LogP5.91
Rot. Bonds33

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

2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate (PubChem CID 57250438) has the molecular formula C36H63N3O9S3 and a molecular weight of 778.11 g/mol. Its IUPAC name is 2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate.

Molecular Properties

Compound Name2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate
PubChem CID57250438
Molecular FormulaC36H63N3O9S3
Molecular Weight778.11 g/mol
Exact Mass777.37
IUPAC Name2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate
SMILESCCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCC)c1=O
InChIInChI=1S/C36H63N3O9S3/c1-4-7-10-13-25-49-28-16-31(40)46-22-19-37-34(43)38(20-23-47-32(41)17-29-50-26-14-11-8-5-2)36(45)39(35(37)44)21-24-48-33(42)18-30-51-27-15-12-9-6-3/h4-30H2,1-3H3
InChIKeyRTPPQQHXPKGHGU-UHFFFAOYSA-N
XLogP5.91
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.11
LogP ≤ 55.91
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-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate?
The IUPAC name of 2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate (CID 57250438) is 2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate.
What is the SMILES notation for 2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate?
The canonical SMILES for 2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate is CCCCCCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCCCCCC)c(=O)n(CCOC(=O)CCSCCCCCC)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate?
The InChIKey is RTPPQQHXPKGHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N3O9S3/c1-4-7-10-13-25-49-28-16-31(40)46-22-19-37-34(43)38(20-23-47-32(41)17-29-50-26-14-11-8-5-2)36(45)39(35(37)44)21-24-48-33(42)18-30-51-27-15-12-9-6-3/h4-30H2,1-3H3.
What are the key properties of 2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate?
2-[3,5-bis[2-(3-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate has a molecular weight of 778.11 g/mol, XLogP of 5.91, 33 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-hexylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-hexylsulfanylpropanoate is sourced from PubChem (CID 57250438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).