chloro-(22-isocyanatodocosyl)-dimethylsilane

C25H50ClNOSi — CID 87685244

IUPACchloro-(22-isocyanatodocosyl)-dimethylsilane
SMILESC[Si](C)(Cl)CCCCCCCCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C25H50ClNOSi/c1-29(2,26)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-27-25-28/h3-24H2,1-2H3
InChIKeyCMSLRZWWUNLZDP-UHFFFAOYSA-N
MW444.22 g/mol
LogP9.57
Rot. Bonds23

About chloro-(22-isocyanatodocosyl)-dimethylsilane

chloro-(22-isocyanatodocosyl)-dimethylsilane (PubChem CID 87685244) has the molecular formula C25H50ClNOSi and a molecular weight of 444.22 g/mol. Its IUPAC name is chloro-(22-isocyanatodocosyl)-dimethylsilane.

Molecular Properties

Compound Namechloro-(22-isocyanatodocosyl)-dimethylsilane
PubChem CID87685244
Molecular FormulaC25H50ClNOSi
Molecular Weight444.22 g/mol
Exact Mass443.34
IUPAC Namechloro-(22-isocyanatodocosyl)-dimethylsilane
SMILESC[Si](C)(Cl)CCCCCCCCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C25H50ClNOSi/c1-29(2,26)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-27-25-28/h3-24H2,1-2H3
InChIKeyCMSLRZWWUNLZDP-UHFFFAOYSA-N
XLogP9.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.22
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro-(22-isocyanatodocosyl)-dimethylsilane?
The IUPAC name of chloro-(22-isocyanatodocosyl)-dimethylsilane (CID 87685244) is chloro-(22-isocyanatodocosyl)-dimethylsilane.
What is the SMILES notation for chloro-(22-isocyanatodocosyl)-dimethylsilane?
The canonical SMILES for chloro-(22-isocyanatodocosyl)-dimethylsilane is C[Si](C)(Cl)CCCCCCCCCCCCCCCCCCCCCCN=C=O.
What is the InChIKey of chloro-(22-isocyanatodocosyl)-dimethylsilane?
The InChIKey is CMSLRZWWUNLZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50ClNOSi/c1-29(2,26)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-27-25-28/h3-24H2,1-2H3.
What are the key properties of chloro-(22-isocyanatodocosyl)-dimethylsilane?
chloro-(22-isocyanatodocosyl)-dimethylsilane has a molecular weight of 444.22 g/mol, XLogP of 9.57, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(22-isocyanatodocosyl)-dimethylsilane is sourced from PubChem (CID 87685244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).