icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate

C35H67NO5Si — CID 90034270

IUPACicosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(C)[Si](OC)(OC)OC.O=C([O-])c1ccccc1
InChIInChI=1S/C28H62NO3Si.C7H6O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(3,4)27-28(2)33(30-5,31-6)32-7;8-7(9)6-4-2-1-3-5-6/h28H,8-27H2,1-7H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyWPKHBCAWHARYQZ-UHFFFAOYSA-M
MW610.01 g/mol
LogP8.42
Rot. Bonds26

About icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate

icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate (PubChem CID 90034270) has the molecular formula C35H67NO5Si and a molecular weight of 610.01 g/mol. Its IUPAC name is icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate.

Molecular Properties

Compound Nameicosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate
PubChem CID90034270
Molecular FormulaC35H67NO5Si
Molecular Weight610.01 g/mol
Exact Mass609.48
IUPAC Nameicosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(C)[Si](OC)(OC)OC.O=C([O-])c1ccccc1
InChIInChI=1S/C28H62NO3Si.C7H6O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(3,4)27-28(2)33(30-5,31-6)32-7;8-7(9)6-4-2-1-3-5-6/h28H,8-27H2,1-7H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyWPKHBCAWHARYQZ-UHFFFAOYSA-M
XLogP8.42
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.01
LogP ≤ 58.42
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
CID 174747093
octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
CID 90034280
dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide
CID 21149420
trimethyl(propyl)azanium benzoate
CID 177306641
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
decyl-ethyl-dimethylazanium;4-hexoxybenzoate
CID 162085634
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
sodium;dodecyl benzoate;benzoate
CID 146467201
triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride
CID 20833865
bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
dimethyl(dioctyl)azanium;methyl carbonate
CID 160720913

Frequently Asked Questions

What is the IUPAC name of icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate?
The IUPAC name of icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate (CID 90034270) is icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate.
What is the SMILES notation for icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate?
The canonical SMILES for icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate is CCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(C)[Si](OC)(OC)OC.O=C([O-])c1ccccc1.
What is the InChIKey of icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate?
The InChIKey is WPKHBCAWHARYQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H62NO3Si.C7H6O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(3,4)27-28(2)33(30-5,31-6)32-7;8-7(9)6-4-2-1-3-5-6/h28H,8-27H2,1-7H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate?
icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate has a molecular weight of 610.01 g/mol, XLogP of 8.42, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate is sourced from PubChem (CID 90034270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).