triisocyanato(octadecoxy)silane

C21H37N3O4Si — CID 71324874

IUPACtriisocyanato(octadecoxy)silane
SMILESCCCCCCCCCCCCCCCCCCO[Si](N=C=O)(N=C=O)N=C=O
InChIInChI=1S/C21H37N3O4Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-29(22-19-25,23-20-26)24-21-27/h2-18H2,1H3
InChIKeyHGMAIJOGDOOXBG-UHFFFAOYSA-N
MW423.63 g/mol
LogP5.71
Rot. Bonds21

About triisocyanato(octadecoxy)silane

triisocyanato(octadecoxy)silane (PubChem CID 71324874) has the molecular formula C21H37N3O4Si and a molecular weight of 423.63 g/mol. Its IUPAC name is triisocyanato(octadecoxy)silane.

Molecular Properties

Compound Nametriisocyanato(octadecoxy)silane
PubChem CID71324874
Molecular FormulaC21H37N3O4Si
Molecular Weight423.63 g/mol
Exact Mass423.26
IUPAC Nametriisocyanato(octadecoxy)silane
SMILESCCCCCCCCCCCCCCCCCCO[Si](N=C=O)(N=C=O)N=C=O
InChIInChI=1S/C21H37N3O4Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-29(22-19-25,23-20-26)24-21-27/h2-18H2,1H3
InChIKeyHGMAIJOGDOOXBG-UHFFFAOYSA-N
XLogP5.71
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 triisocyanato(octadecoxy)silane with MolForge

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

Launch Full Analysis

Related Compounds

ethoxy(triisocyanato)silane
CID 15267710
decyl trihexyl silicate
CID 141280760
triheptyl pentyl silicate
CID 141280740
nonyl tripentyl silicate
CID 141280747
triheptoxy(methyl)silane
CID 525768
hexoxy-dimethyl-nonoxysilane
CID 91741085
tri(icosoxy)-methylsilane
CID 163923848
hexoxy-dimethyl-undecoxysilane
CID 91742305
tributyl octyl silicate
CID 141280761
chloro-diethyl-octoxysilane
CID 91735680
trihydroxy(tetradecoxy)silane
CID 87382904
didodecoxy(dihydroxy)silane
CID 175350678

Frequently Asked Questions

What is the IUPAC name of triisocyanato(octadecoxy)silane?
The IUPAC name of triisocyanato(octadecoxy)silane (CID 71324874) is triisocyanato(octadecoxy)silane.
What is the SMILES notation for triisocyanato(octadecoxy)silane?
The canonical SMILES for triisocyanato(octadecoxy)silane is CCCCCCCCCCCCCCCCCCO[Si](N=C=O)(N=C=O)N=C=O.
What is the InChIKey of triisocyanato(octadecoxy)silane?
The InChIKey is HGMAIJOGDOOXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-29(22-19-25,23-20-26)24-21-27/h2-18H2,1H3.
What are the key properties of triisocyanato(octadecoxy)silane?
triisocyanato(octadecoxy)silane has a molecular weight of 423.63 g/mol, XLogP of 5.71, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triisocyanato(octadecoxy)silane is sourced from PubChem (CID 71324874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).