16-isocyanatohexadecyl(trimethoxy)silane

C20H41NO4Si — CID 87683661

IUPAC16-isocyanatohexadecyl(trimethoxy)silane
SMILESCO[Si](CCCCCCCCCCCCCCCCN=C=O)(OC)OC
InChIInChI=1S/C20H41NO4Si/c1-23-26(24-2,25-3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-20-22/h4-19H2,1-3H3
InChIKeyYJEPHQOIJVOWHA-UHFFFAOYSA-N
MW387.64 g/mol
LogP5.66
Rot. Bonds20

About 16-isocyanatohexadecyl(trimethoxy)silane

16-isocyanatohexadecyl(trimethoxy)silane (PubChem CID 87683661) has the molecular formula C20H41NO4Si and a molecular weight of 387.64 g/mol. Its IUPAC name is 16-isocyanatohexadecyl(trimethoxy)silane.

Molecular Properties

Compound Name16-isocyanatohexadecyl(trimethoxy)silane
PubChem CID87683661
Molecular FormulaC20H41NO4Si
Molecular Weight387.64 g/mol
Exact Mass387.28
IUPAC Name16-isocyanatohexadecyl(trimethoxy)silane
SMILESCO[Si](CCCCCCCCCCCCCCCCN=C=O)(OC)OC
InChIInChI=1S/C20H41NO4Si/c1-23-26(24-2,25-3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-20-22/h4-19H2,1-3H3
InChIKeyYJEPHQOIJVOWHA-UHFFFAOYSA-N
XLogP5.66
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.64
LogP ≤ 55.66
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

17-isocyanatoheptadecyl(trimethoxy)silane
CID 87683791
8-isocyanatooctyl-dimethoxy-methylsilane
CID 141485857
triethoxy(38-isocyanatooctatriacontyl)silane
CID 87685744
triethoxy(30-isocyanatotriacontyl)silane
CID 87683947
triethoxy(33-isocyanatotritriacontyl)silane
CID 87684827
hydrazine;2-isocyanatoethyl(trimethoxy)silane
CID 91003499
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
dichloro-(32-isocyanatodotriacontyl)-methylsilane
CID 87683496
dichloro-(8-isocyanatooctyl)-methylsilane
CID 87681693
chloro-(22-isocyanatodocosyl)-dimethylsilane
CID 87685244

Frequently Asked Questions

What is the IUPAC name of 16-isocyanatohexadecyl(trimethoxy)silane?
The IUPAC name of 16-isocyanatohexadecyl(trimethoxy)silane (CID 87683661) is 16-isocyanatohexadecyl(trimethoxy)silane.
What is the SMILES notation for 16-isocyanatohexadecyl(trimethoxy)silane?
The canonical SMILES for 16-isocyanatohexadecyl(trimethoxy)silane is CO[Si](CCCCCCCCCCCCCCCCN=C=O)(OC)OC.
What is the InChIKey of 16-isocyanatohexadecyl(trimethoxy)silane?
The InChIKey is YJEPHQOIJVOWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO4Si/c1-23-26(24-2,25-3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-20-22/h4-19H2,1-3H3.
What are the key properties of 16-isocyanatohexadecyl(trimethoxy)silane?
16-isocyanatohexadecyl(trimethoxy)silane has a molecular weight of 387.64 g/mol, XLogP of 5.66, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-isocyanatohexadecyl(trimethoxy)silane is sourced from PubChem (CID 87683661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).