3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium

C31H60NO2Si+ — CID 54096224

IUPAC3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)c1ccccc1
InChIInChI=1S/C31H60NO2Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-32(2,3)29-25-30-35(33-4,34-5)31-26-22-21-23-27-31/h21-23,26-27H,6-20,24-25,28-30H2,1-5H3/q+1
InChIKeyMXHNTUHMBAXFAL-UHFFFAOYSA-N
MW506.91 g/mol
LogP8.36
Rot. Bonds24

About 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium

3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium (PubChem CID 54096224) has the molecular formula C31H60NO2Si+ and a molecular weight of 506.91 g/mol. Its IUPAC name is 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium
PubChem CID54096224
Molecular FormulaC31H60NO2Si+
Molecular Weight506.91 g/mol
Exact Mass506.44
IUPAC Name3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)c1ccccc1
InChIInChI=1S/C31H60NO2Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-32(2,3)29-25-30-35(33-4,34-5)31-26-22-21-23-27-31/h21-23,26-27H,6-20,24-25,28-30H2,1-5H3/q+1
InChIKeyMXHNTUHMBAXFAL-UHFFFAOYSA-N
XLogP8.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium?
The IUPAC name of 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium (CID 54096224) is 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium.
What is the SMILES notation for 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium?
The canonical SMILES for 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)c1ccccc1.
What is the InChIKey of 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium?
The InChIKey is MXHNTUHMBAXFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60NO2Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-32(2,3)29-25-30-35(33-4,34-5)31-26-22-21-23-27-31/h21-23,26-27H,6-20,24-25,28-30H2,1-5H3/q+1.
What are the key properties of 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium?
3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium has a molecular weight of 506.91 g/mol, XLogP of 8.36, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium is sourced from PubChem (CID 54096224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).