dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium

C23H42NO5Si+ — CID 3069374

IUPACdimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium
SMILESCC[Si](CC)(CC)CCC[N+](C)(C)CCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H42NO5Si/c1-9-30(10-2,11-3)16-12-13-24(4,5)14-15-29-23(25)19-17-20(26-6)22(28-8)21(18-19)27-7/h17-18H,9-16H2,1-8H3/q+1
InChIKeySIVQZQZWUCYGEF-UHFFFAOYSA-N
MW440.68 g/mol
LogP4.84
Rot. Bonds14

About dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium

dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium (PubChem CID 3069374) has the molecular formula C23H42NO5Si+ and a molecular weight of 440.68 g/mol. Its IUPAC name is dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium.

Molecular Properties

Compound Namedimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium
PubChem CID3069374
Molecular FormulaC23H42NO5Si+
Molecular Weight440.68 g/mol
Exact Mass440.28
IUPAC Namedimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium
SMILESCC[Si](CC)(CC)CCC[N+](C)(C)CCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H42NO5Si/c1-9-30(10-2,11-3)16-12-13-24(4,5)14-15-29-23(25)19-17-20(26-6)22(28-8)21(18-19)27-7/h17-18H,9-16H2,1-8H3/q+1
InChIKeySIVQZQZWUCYGEF-UHFFFAOYSA-N
XLogP4.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
2-acetyloxyethyl-dimethyl-(3-triethylsilylpropyl)azanium iodide
CID 3069369
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate
CID 170609272

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium?
The IUPAC name of dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium (CID 3069374) is dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium.
What is the SMILES notation for dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium?
The canonical SMILES for dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium is CC[Si](CC)(CC)CCC[N+](C)(C)CCOC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium?
The InChIKey is SIVQZQZWUCYGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42NO5Si/c1-9-30(10-2,11-3)16-12-13-24(4,5)14-15-29-23(25)19-17-20(26-6)22(28-8)21(18-19)27-7/h17-18H,9-16H2,1-8H3/q+1.
What are the key properties of dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium?
dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium has a molecular weight of 440.68 g/mol, XLogP of 4.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium is sourced from PubChem (CID 3069374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).