1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione

C21H43N3O9Si2 — CID 162482331

IUPAC1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione
SMILES[3H]CCCCn1c(=O)n(CCCC[Si](OC)(OC)OC)c(=O)n(CCCC[Si](OC)(OC)OC)c1=O
InChIInChI=1S/C21H43N3O9Si2/c1-8-9-14-22-19(25)23(15-10-12-17-34(28-2,29-3)30-4)21(27)24(20(22)26)16-11-13-18-35(31-5,32-6)33-7/h8-18H2,1-7H3/i1T
InChIKeyXLCFYWQPZCLXFK-CNRUNOGKSA-N
MW539.77 g/mol
LogP1.29
Rot. Bonds20

About 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione

1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 162482331) has the molecular formula C21H43N3O9Si2 and a molecular weight of 539.77 g/mol. Its IUPAC name is 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID162482331
Molecular FormulaC21H43N3O9Si2
Molecular Weight539.77 g/mol
Exact Mass539.26
IUPAC Name1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione
SMILES[3H]CCCCn1c(=O)n(CCCC[Si](OC)(OC)OC)c(=O)n(CCCC[Si](OC)(OC)OC)c1=O
InChIInChI=1S/C21H43N3O9Si2/c1-8-9-14-22-19(25)23(15-10-12-17-34(28-2,29-3)30-4)21(27)24(20(22)26)16-11-13-18-35(31-5,32-6)33-7/h8-18H2,1-7H3/i1T
InChIKeyXLCFYWQPZCLXFK-CNRUNOGKSA-N
XLogP1.29
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.77
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione (CID 162482331) is 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione is [3H]CCCCn1c(=O)n(CCCC[Si](OC)(OC)OC)c(=O)n(CCCC[Si](OC)(OC)OC)c1=O.
What is the InChIKey of 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XLCFYWQPZCLXFK-CNRUNOGKSA-N. The full InChI is InChI=1S/C21H43N3O9Si2/c1-8-9-14-22-19(25)23(15-10-12-17-34(28-2,29-3)30-4)21(27)24(20(22)26)16-11-13-18-35(31-5,32-6)33-7/h8-18H2,1-7H3/i1T.
What are the key properties of 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 539.77 g/mol, XLogP of 1.29, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-trimethoxysilylbutyl)-5-(4-tritiobutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 162482331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).