triethoxy(38-isocyanatooctatriacontyl)silane

C45H91NO4Si — CID 87685744

IUPACtriethoxy(38-isocyanatooctatriacontyl)silane
SMILESCCO[Si](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O)(OCC)OCC
InChIInChI=1S/C45H91NO4Si/c1-4-48-51(49-5-2,50-6-3)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-45-47/h4-44H2,1-3H3
InChIKeyUJEFJASCHSJXFK-UHFFFAOYSA-N
MW738.31 g/mol
LogP15.41
Rot. Bonds45

About triethoxy(38-isocyanatooctatriacontyl)silane

triethoxy(38-isocyanatooctatriacontyl)silane (PubChem CID 87685744) has the molecular formula C45H91NO4Si and a molecular weight of 738.31 g/mol. Its IUPAC name is triethoxy(38-isocyanatooctatriacontyl)silane.

Molecular Properties

Compound Nametriethoxy(38-isocyanatooctatriacontyl)silane
PubChem CID87685744
Molecular FormulaC45H91NO4Si
Molecular Weight738.31 g/mol
Exact Mass737.67
IUPAC Nametriethoxy(38-isocyanatooctatriacontyl)silane
SMILESCCO[Si](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O)(OCC)OCC
InChIInChI=1S/C45H91NO4Si/c1-4-48-51(49-5-2,50-6-3)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-45-47/h4-44H2,1-3H3
InChIKeyUJEFJASCHSJXFK-UHFFFAOYSA-N
XLogP15.41
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.31
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

triethoxy(30-isocyanatotriacontyl)silane
CID 87683947
triethoxy(33-isocyanatotritriacontyl)silane
CID 87684827
acetonitrile;triethoxy(3-isocyanatopropyl)silane
CID 158725312
17-isocyanatoheptadecyl(trimethoxy)silane
CID 87683791
16-isocyanatohexadecyl(trimethoxy)silane
CID 87683661
[diethoxy(3-isocyanatopropyl)silyl] triethyl silicate
CID 87101175
triethoxy(10-triethoxysilyldecyl)silane
CID 14439044
N,N'-bis(3-triethoxysilylpropyl)methanediimine
CID 11339909
ethoxy-(2-isocyanatoethyl)-dimethoxysilane
CID 87149340
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785

Frequently Asked Questions

What is the IUPAC name of triethoxy(38-isocyanatooctatriacontyl)silane?
The IUPAC name of triethoxy(38-isocyanatooctatriacontyl)silane (CID 87685744) is triethoxy(38-isocyanatooctatriacontyl)silane.
What is the SMILES notation for triethoxy(38-isocyanatooctatriacontyl)silane?
The canonical SMILES for triethoxy(38-isocyanatooctatriacontyl)silane is CCO[Si](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O)(OCC)OCC.
What is the InChIKey of triethoxy(38-isocyanatooctatriacontyl)silane?
The InChIKey is UJEFJASCHSJXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91NO4Si/c1-4-48-51(49-5-2,50-6-3)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-45-47/h4-44H2,1-3H3.
What are the key properties of triethoxy(38-isocyanatooctatriacontyl)silane?
triethoxy(38-isocyanatooctatriacontyl)silane has a molecular weight of 738.31 g/mol, XLogP of 15.41, 45 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy(38-isocyanatooctatriacontyl)silane is sourced from PubChem (CID 87685744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).