9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate

C32H65NO3SSi — CID 175029383

IUPAC9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate
SMILESCCCCCCCCCCCCCCCCCC(OCC)(OCC)O[SiH2]CCCCCCCCCSC#N
InChIInChI=1S/C32H65NO3SSi/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-32(34-5-2,35-6-3)36-38-30-27-24-21-18-20-23-26-29-37-31-33/h4-30,38H2,1-3H3
InChIKeyHAPBODOOONCBDS-UHFFFAOYSA-N
MW572.03 g/mol
LogP10.44
Rot. Bonds32

About 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate

9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate (PubChem CID 175029383) has the molecular formula C32H65NO3SSi and a molecular weight of 572.03 g/mol. Its IUPAC name is 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate.

Molecular Properties

Compound Name9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate
PubChem CID175029383
Molecular FormulaC32H65NO3SSi
Molecular Weight572.03 g/mol
Exact Mass571.45
IUPAC Name9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate
SMILESCCCCCCCCCCCCCCCCCC(OCC)(OCC)O[SiH2]CCCCCCCCCSC#N
InChIInChI=1S/C32H65NO3SSi/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-32(34-5-2,35-6-3)36-38-30-27-24-21-18-20-23-26-29-37-31-33/h4-30,38H2,1-3H3
InChIKeyHAPBODOOONCBDS-UHFFFAOYSA-N
XLogP10.44
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.03
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate 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

ruthenium;1,1,1-triethoxydecane
CID 157324278
1,1,1-triethoxy-10-(propyldisulfanyl)decane
CID 150716554
hexyl-[(2-methylpropan-2-yl)oxy]silane
CID 123485750
(2-methylpropan-2-yl)oxy-undecylsilane
CID 174595144
9-octylheptadecan-9-yl thiocyanate
CID 57184899
CID 22558574
CID 22558574
2-ethoxytetradecan-2-ol
CID 154401470
1,1-diethoxydodecyl hydrogen sulfate
CID 22673001
5-[ethoxy(dimethyl)silyl]pentyl thiocyanate
CID 151183843
N-(3,3,3-triethoxypropyl)undecan-1-amine
CID 159840900
12-thiocyanatododecyl acetate
CID 129069437
9-thiocyanatononyl acetate
CID 129069422

Frequently Asked Questions

What is the IUPAC name of 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate?
The IUPAC name of 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate (CID 175029383) is 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate.
What is the SMILES notation for 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate?
The canonical SMILES for 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate is CCCCCCCCCCCCCCCCCC(OCC)(OCC)O[SiH2]CCCCCCCCCSC#N.
What is the InChIKey of 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate?
The InChIKey is HAPBODOOONCBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H65NO3SSi/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-32(34-5-2,35-6-3)36-38-30-27-24-21-18-20-23-26-29-37-31-33/h4-30,38H2,1-3H3.
What are the key properties of 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate?
9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate has a molecular weight of 572.03 g/mol, XLogP of 10.44, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1-diethoxyoctadecoxysilyl)nonyl thiocyanate is sourced from PubChem (CID 175029383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).