4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid

C18H39NO9Si2 — CID 53247326

IUPAC4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid
SMILESCO[Si](CCCCN(CCCC[Si](OC)(OC)OC)C(=O)CCC(=O)O)(OC)OC
InChIInChI=1S/C18H39NO9Si2/c1-23-29(24-2,25-3)15-9-7-13-19(17(20)11-12-18(21)22)14-8-10-16-30(26-4,27-5)28-6/h7-16H2,1-6H3,(H,21,22)
InChIKeyIKJKENAOQVTCEZ-UHFFFAOYSA-N
MW469.68 g/mol
LogP2.00
Rot. Bonds19

About 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid

4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid (PubChem CID 53247326) has the molecular formula C18H39NO9Si2 and a molecular weight of 469.68 g/mol. Its IUPAC name is 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid
PubChem CID53247326
Molecular FormulaC18H39NO9Si2
Molecular Weight469.68 g/mol
Exact Mass469.22
IUPAC Name4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid
SMILESCO[Si](CCCCN(CCCC[Si](OC)(OC)OC)C(=O)CCC(=O)O)(OC)OC
InChIInChI=1S/C18H39NO9Si2/c1-23-29(24-2,25-3)15-9-7-13-19(17(20)11-12-18(21)22)14-8-10-16-30(26-4,27-5)28-6/h7-16H2,1-6H3,(H,21,22)
InChIKeyIKJKENAOQVTCEZ-UHFFFAOYSA-N
XLogP2.00
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.68
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid (CID 53247326) is 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid is CO[Si](CCCCN(CCCC[Si](OC)(OC)OC)C(=O)CCC(=O)O)(OC)OC.
What is the InChIKey of 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid?
The InChIKey is IKJKENAOQVTCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO9Si2/c1-23-29(24-2,25-3)15-9-7-13-19(17(20)11-12-18(21)22)14-8-10-16-30(26-4,27-5)28-6/h7-16H2,1-6H3,(H,21,22).
What are the key properties of 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid?
4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid has a molecular weight of 469.68 g/mol, XLogP of 2.00, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-trimethoxysilylbutyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 53247326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).