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

C63H123N3O3S3 — CID 139890279

IUPAC1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCCCCCCCSCCn1c(=O)n(CCSCCCCCCCCCCCCCCCCCC)c(=O)n(CCSCCCCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C63H123N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-70-58-52-64-61(67)65(53-59-71-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(69)66(62(64)68)54-60-72-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-60H2,1-3H3
InChIKeyRDTSQQOUNCLPEU-UHFFFAOYSA-N
MW1066.90 g/mol
LogP20.16
Rot. Bonds60

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

1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 139890279) has the molecular formula C63H123N3O3S3 and a molecular weight of 1066.90 g/mol. Its IUPAC name is 1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID139890279
Molecular FormulaC63H123N3O3S3
Molecular Weight1066.90 g/mol
Exact Mass1065.87
IUPAC Name1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCCCCCCCSCCn1c(=O)n(CCSCCCCCCCCCCCCCCCCCC)c(=O)n(CCSCCCCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C63H123N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-70-58-52-64-61(67)65(53-59-71-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(69)66(62(64)68)54-60-72-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-60H2,1-3H3
InChIKeyRDTSQQOUNCLPEU-UHFFFAOYSA-N
XLogP20.16
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds60
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.90
LogP ≤ 520.16
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-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione (CID 139890279) is 1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione is CCCCCCCCCCCCCCCCCCSCCn1c(=O)n(CCSCCCCCCCCCCCCCCCCCC)c(=O)n(CCSCCCCCCCCCCCCCCCCCC)c1=O.
What is the InChIKey of 1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is RDTSQQOUNCLPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H123N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-70-58-52-64-61(67)65(53-59-71-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(69)66(62(64)68)54-60-72-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-60H2,1-3H3.
What are the key properties of 1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1066.90 g/mol, XLogP of 20.16, 60 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-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139890279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).