dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride

C23H52ClNO3Si — CID 23137628

IUPACdimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](O)(O)O.[Cl-]
InChIInChI=1S/C23H52NO3Si.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27;/h25-27H,4-23H2,1-3H3;1H/q+1;/p-1
InChIKeyGVUBZTSOFTYNQE-UHFFFAOYSA-M
MW454.21 g/mol
LogP2.63
Rot. Bonds21

About dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride

dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride (PubChem CID 23137628) has the molecular formula C23H52ClNO3Si and a molecular weight of 454.21 g/mol. Its IUPAC name is dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride
PubChem CID23137628
Molecular FormulaC23H52ClNO3Si
Molecular Weight454.21 g/mol
Exact Mass453.34
IUPAC Namedimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](O)(O)O.[Cl-]
InChIInChI=1S/C23H52NO3Si.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27;/h25-27H,4-23H2,1-3H3;1H/q+1;/p-1
InChIKeyGVUBZTSOFTYNQE-UHFFFAOYSA-M
XLogP2.63
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride?
The IUPAC name of dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride (CID 23137628) is dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride.
What is the SMILES notation for dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride?
The canonical SMILES for dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](O)(O)O.[Cl-].
What is the InChIKey of dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride?
The InChIKey is GVUBZTSOFTYNQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H52NO3Si.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27;/h25-27H,4-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride?
dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride has a molecular weight of 454.21 g/mol, XLogP of 2.63, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(3-trihydroxysilylpropyl)azanium chloride is sourced from PubChem (CID 23137628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).