triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline

C22H42N2O7Si2 — CID 159457965

IUPACtriethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline
SMILESCCO[Si](CCCN=C=O)(OCC)OCC.CO[Si](CCCNc1ccccc1)(OC)OC
InChIInChI=1S/C12H21NO3Si.C10H21NO4Si/c1-14-17(15-2,16-3)11-7-10-13-12-8-5-4-6-9-12;1-4-13-16(14-5-2,15-6-3)9-7-8-11-10-12/h4-6,8-9,13H,7,10-11H2,1-3H3;4-9H2,1-3H3
InChIKeyLUFLSJNCLSPJKJ-UHFFFAOYSA-N
MW502.76 g/mol
LogP4.13
Rot. Bonds18

About triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline

triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline (PubChem CID 159457965) has the molecular formula C22H42N2O7Si2 and a molecular weight of 502.76 g/mol. Its IUPAC name is triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline.

Molecular Properties

Compound Nametriethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline
PubChem CID159457965
Molecular FormulaC22H42N2O7Si2
Molecular Weight502.76 g/mol
Exact Mass502.25
IUPAC Nametriethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline
SMILESCCO[Si](CCCN=C=O)(OCC)OCC.CO[Si](CCCNc1ccccc1)(OC)OC
InChIInChI=1S/C12H21NO3Si.C10H21NO4Si/c1-14-17(15-2,16-3)11-7-10-13-12-8-5-4-6-9-12;1-4-13-16(14-5-2,15-6-3)9-7-8-11-10-12/h4-6,8-9,13H,7,10-11H2,1-3H3;4-9H2,1-3H3
InChIKeyLUFLSJNCLSPJKJ-UHFFFAOYSA-N
XLogP4.13
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline?
The IUPAC name of triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline (CID 159457965) is triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline.
What is the SMILES notation for triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline?
The canonical SMILES for triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline is CCO[Si](CCCN=C=O)(OCC)OCC.CO[Si](CCCNc1ccccc1)(OC)OC.
What is the InChIKey of triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline?
The InChIKey is LUFLSJNCLSPJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3Si.C10H21NO4Si/c1-14-17(15-2,16-3)11-7-10-13-12-8-5-4-6-9-12;1-4-13-16(14-5-2,15-6-3)9-7-8-11-10-12/h4-6,8-9,13H,7,10-11H2,1-3H3;4-9H2,1-3H3.
What are the key properties of triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline?
triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline has a molecular weight of 502.76 g/mol, XLogP of 4.13, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline is sourced from PubChem (CID 159457965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).