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

C48H93N3O3S3 — CID 139890278

IUPAC1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCSCCCn1c(=O)n(CCCSCCCCCCCCCCCC)c(=O)n(CCCSCCCCCCCCCCCC)c1=O
InChIInChI=1S/C48H93N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-40-55-43-34-37-49-46(52)50(38-35-44-56-41-32-29-26-23-20-17-14-11-8-5-2)48(54)51(47(49)53)39-36-45-57-42-33-30-27-24-21-18-15-12-9-6-3/h4-45H2,1-3H3
InChIKeyQSCAHZBIYMDJTL-UHFFFAOYSA-N
MW856.49 g/mol
LogP14.30
Rot. Bonds45

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

1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 139890278) has the molecular formula C48H93N3O3S3 and a molecular weight of 856.49 g/mol. Its IUPAC name is 1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID139890278
Molecular FormulaC48H93N3O3S3
Molecular Weight856.49 g/mol
Exact Mass855.64
IUPAC Name1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCSCCCn1c(=O)n(CCCSCCCCCCCCCCCC)c(=O)n(CCCSCCCCCCCCCCCC)c1=O
InChIInChI=1S/C48H93N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-40-55-43-34-37-49-46(52)50(38-35-44-56-41-32-29-26-23-20-17-14-11-8-5-2)48(54)51(47(49)53)39-36-45-57-42-33-30-27-24-21-18-15-12-9-6-3/h4-45H2,1-3H3
InChIKeyQSCAHZBIYMDJTL-UHFFFAOYSA-N
XLogP14.30
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.49
LogP ≤ 514.30
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(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 139890278) is 1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is CCCCCCCCCCCCSCCCn1c(=O)n(CCCSCCCCCCCCCCCC)c(=O)n(CCCSCCCCCCCCCCCC)c1=O.
What is the InChIKey of 1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QSCAHZBIYMDJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-40-55-43-34-37-49-46(52)50(38-35-44-56-41-32-29-26-23-20-17-14-11-8-5-2)48(54)51(47(49)53)39-36-45-57-42-33-30-27-24-21-18-15-12-9-6-3/h4-45H2,1-3H3.
What are the key properties of 1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 856.49 g/mol, XLogP of 14.30, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139890278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).