1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione

C45H87N3O3S3 — CID 139890277

IUPAC1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCSCCn1c(=O)n(CCSCCCCCCCCCCCC)c(=O)n(CCSCCCCCCCCCCCC)c1=O
InChIInChI=1S/C45H87N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-37-52-40-34-46-43(49)47(35-41-53-38-32-29-26-23-20-17-14-11-8-5-2)45(51)48(44(46)50)36-42-54-39-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3
InChIKeyDDLJOHLKTBKELA-UHFFFAOYSA-N
MW814.41 g/mol
LogP13.13
Rot. Bonds42

About 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 139890277) has the molecular formula C45H87N3O3S3 and a molecular weight of 814.41 g/mol. Its IUPAC name is 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID139890277
Molecular FormulaC45H87N3O3S3
Molecular Weight814.41 g/mol
Exact Mass813.59
IUPAC Name1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCSCCn1c(=O)n(CCSCCCCCCCCCCCC)c(=O)n(CCSCCCCCCCCCCCC)c1=O
InChIInChI=1S/C45H87N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-37-52-40-34-46-43(49)47(35-41-53-38-32-29-26-23-20-17-14-11-8-5-2)45(51)48(44(46)50)36-42-54-39-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3
InChIKeyDDLJOHLKTBKELA-UHFFFAOYSA-N
XLogP13.13
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.41
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione (CID 139890277) is 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione is CCCCCCCCCCCCSCCn1c(=O)n(CCSCCCCCCCCCCCC)c(=O)n(CCSCCCCCCCCCCCC)c1=O.
What is the InChIKey of 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DDLJOHLKTBKELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-37-52-40-34-46-43(49)47(35-41-53-38-32-29-26-23-20-17-14-11-8-5-2)45(51)48(44(46)50)36-42-54-39-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3.
What are the key properties of 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 814.41 g/mol, XLogP of 13.13, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139890277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).