acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline

C13H23NO7PdSSi — CID 139211865

IUPACacetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline
SMILESCC(=O)O.CC(=O)O.Nc1ccccc1SCCC[Si](O)(O)O.[Pd]
InChIInChI=1S/C9H15NO3SSi.2C2H4O2.Pd/c10-8-4-1-2-5-9(8)14-6-3-7-15(11,12)13;2*1-2(3)4;/h1-2,4-5,11-13H,3,6-7,10H2;2*1H3,(H,3,4);
InChIKeyDPOWTAPLKSSRCY-UHFFFAOYSA-N
MW471.90 g/mol
LogP0.85
Rot. Bonds5

About acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline

acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline (PubChem CID 139211865) has the molecular formula C13H23NO7PdSSi and a molecular weight of 471.90 g/mol. Its IUPAC name is acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline.

Molecular Properties

Compound Nameacetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline
PubChem CID139211865
Molecular FormulaC13H23NO7PdSSi
Molecular Weight471.90 g/mol
Exact Mass471.00
IUPAC Nameacetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline
SMILESCC(=O)O.CC(=O)O.Nc1ccccc1SCCC[Si](O)(O)O.[Pd]
InChIInChI=1S/C9H15NO3SSi.2C2H4O2.Pd/c10-8-4-1-2-5-9(8)14-6-3-7-15(11,12)13;2*1-2(3)4;/h1-2,4-5,11-13H,3,6-7,10H2;2*1H3,(H,3,4);
InChIKeyDPOWTAPLKSSRCY-UHFFFAOYSA-N
XLogP0.85
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.90
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline 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

ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 142778993
ethane;2-propylsulfanylaniline
CID 143337712
4-(2-aminophenyl)sulfanylbut-2-enoic acid
CID 76940753
4-(2-aminophenyl)sulfanyl-2-methylbutan-2-ol
CID 79356210
N-[3-(2-hydroxyphenyl)sulfanylpropyl]acetamide
CID 71981298
2-(2-aminophenyl)sulfanylacetate
CID 4739500
1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317412
2-(2-aminophenyl)sulfanyl-N-(2-methylprop-2-enyl)ethanesulfonamide
CID 114615068
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
2-(2-aminophenyl)sulfanyl-N-(3-hydroxybutyl)ethanesulfonamide
CID 64927625

Frequently Asked Questions

What is the IUPAC name of acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline?
The IUPAC name of acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline (CID 139211865) is acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline.
What is the SMILES notation for acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline?
The canonical SMILES for acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline is CC(=O)O.CC(=O)O.Nc1ccccc1SCCC[Si](O)(O)O.[Pd].
What is the InChIKey of acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline?
The InChIKey is DPOWTAPLKSSRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3SSi.2C2H4O2.Pd/c10-8-4-1-2-5-9(8)14-6-3-7-15(11,12)13;2*1-2(3)4;/h1-2,4-5,11-13H,3,6-7,10H2;2*1H3,(H,3,4);.
What are the key properties of acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline?
acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline has a molecular weight of 471.90 g/mol, XLogP of 0.85, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;palladium;2-(3-trihydroxysilylpropylsulfanyl)aniline is sourced from PubChem (CID 139211865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).