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

C22H45N3O9Si2 — CID 157177378

IUPAC1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCn1c(=O)n(CCCC[Si](OC)(OC)OC)c(=O)n(CCCC[Si](OC)(OC)OC)c1=O
InChIInChI=1S/C22H45N3O9Si2/c1-8-9-10-15-23-20(26)24(16-11-13-18-35(29-2,30-3)31-4)22(28)25(21(23)27)17-12-14-19-36(32-5,33-6)34-7/h8-19H2,1-7H3
InChIKeyVVKRNTQVAMDPHU-UHFFFAOYSA-N
MW551.79 g/mol
LogP1.68
Rot. Bonds20

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

1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 157177378) has the molecular formula C22H45N3O9Si2 and a molecular weight of 551.79 g/mol. Its IUPAC name is 1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID157177378
Molecular FormulaC22H45N3O9Si2
Molecular Weight551.79 g/mol
Exact Mass551.27
IUPAC Name1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCn1c(=O)n(CCCC[Si](OC)(OC)OC)c(=O)n(CCCC[Si](OC)(OC)OC)c1=O
InChIInChI=1S/C22H45N3O9Si2/c1-8-9-10-15-23-20(26)24(16-11-13-18-35(29-2,30-3)31-4)22(28)25(21(23)27)17-12-14-19-36(32-5,33-6)34-7/h8-19H2,1-7H3
InChIKeyVVKRNTQVAMDPHU-UHFFFAOYSA-N
XLogP1.68
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 51.68
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-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione (CID 157177378) is 1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione is CCCCCn1c(=O)n(CCCC[Si](OC)(OC)OC)c(=O)n(CCCC[Si](OC)(OC)OC)c1=O.
What is the InChIKey of 1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VVKRNTQVAMDPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N3O9Si2/c1-8-9-10-15-23-20(26)24(16-11-13-18-35(29-2,30-3)31-4)22(28)25(21(23)27)17-12-14-19-36(32-5,33-6)34-7/h8-19H2,1-7H3.
What are the key properties of 1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione?
1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 551.79 g/mol, XLogP of 1.68, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 157177378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).