1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione

C57H111N3O3 — CID 134915945

IUPAC1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCCCCCCCn1c(=O)n(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C57H111N3O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55(61)59(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57(63)60(56(58)62)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyXOKPPRLVFYBCRN-UHFFFAOYSA-N
MW886.53 g/mol
LogP17.96
Rot. Bonds51

About 1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione

1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 134915945) has the molecular formula C57H111N3O3 and a molecular weight of 886.53 g/mol. Its IUPAC name is 1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione
PubChem CID134915945
Molecular FormulaC57H111N3O3
Molecular Weight886.53 g/mol
Exact Mass885.86
IUPAC Name1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCCCCCCCn1c(=O)n(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C57H111N3O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55(61)59(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57(63)60(56(58)62)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyXOKPPRLVFYBCRN-UHFFFAOYSA-N
XLogP17.96
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.53
LogP ≤ 517.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-trioctadecyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione (CID 134915945) is 1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione is CCCCCCCCCCCCCCCCCCn1c(=O)n(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c1=O.
What is the InChIKey of 1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XOKPPRLVFYBCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111N3O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55(61)59(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57(63)60(56(58)62)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3.
What are the key properties of 1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione?
1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 886.53 g/mol, XLogP of 17.96, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trioctadecyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 134915945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).