17-isocyanatoheptadecyl(trimethoxy)silane

C21H43NO4Si — CID 87683791

IUPAC17-isocyanatoheptadecyl(trimethoxy)silane
SMILESCO[Si](CCCCCCCCCCCCCCCCCN=C=O)(OC)OC
InChIInChI=1S/C21H43NO4Si/c1-24-27(25-2,26-3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22-21-23/h4-20H2,1-3H3
InChIKeyHGFSUMAZSJZTLC-UHFFFAOYSA-N
MW401.66 g/mol
LogP6.05
Rot. Bonds21

About 17-isocyanatoheptadecyl(trimethoxy)silane

17-isocyanatoheptadecyl(trimethoxy)silane (PubChem CID 87683791) has the molecular formula C21H43NO4Si and a molecular weight of 401.66 g/mol. Its IUPAC name is 17-isocyanatoheptadecyl(trimethoxy)silane.

Molecular Properties

Compound Name17-isocyanatoheptadecyl(trimethoxy)silane
PubChem CID87683791
Molecular FormulaC21H43NO4Si
Molecular Weight401.66 g/mol
Exact Mass401.30
IUPAC Name17-isocyanatoheptadecyl(trimethoxy)silane
SMILESCO[Si](CCCCCCCCCCCCCCCCCN=C=O)(OC)OC
InChIInChI=1S/C21H43NO4Si/c1-24-27(25-2,26-3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22-21-23/h4-20H2,1-3H3
InChIKeyHGFSUMAZSJZTLC-UHFFFAOYSA-N
XLogP6.05
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.66
LogP ≤ 56.05
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'}

Analyze 17-isocyanatoheptadecyl(trimethoxy)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

16-isocyanatohexadecyl(trimethoxy)silane
CID 87683661
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
1,15-diisocyanatopentadecane
CID 14454785
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
dichloro-(32-isocyanatodotriacontyl)-methylsilane
CID 87683496
dichloro-(35-isocyanatopentatriacontyl)-methylsilane
CID 87681302
dichloro-(8-isocyanatooctyl)-methylsilane
CID 87681693

Frequently Asked Questions

What is the IUPAC name of 17-isocyanatoheptadecyl(trimethoxy)silane?
The IUPAC name of 17-isocyanatoheptadecyl(trimethoxy)silane (CID 87683791) is 17-isocyanatoheptadecyl(trimethoxy)silane.
What is the SMILES notation for 17-isocyanatoheptadecyl(trimethoxy)silane?
The canonical SMILES for 17-isocyanatoheptadecyl(trimethoxy)silane is CO[Si](CCCCCCCCCCCCCCCCCN=C=O)(OC)OC.
What is the InChIKey of 17-isocyanatoheptadecyl(trimethoxy)silane?
The InChIKey is HGFSUMAZSJZTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO4Si/c1-24-27(25-2,26-3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22-21-23/h4-20H2,1-3H3.
What are the key properties of 17-isocyanatoheptadecyl(trimethoxy)silane?
17-isocyanatoheptadecyl(trimethoxy)silane has a molecular weight of 401.66 g/mol, XLogP of 6.05, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-isocyanatoheptadecyl(trimethoxy)silane is sourced from PubChem (CID 87683791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).