[2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate

C13H30NO9PSi — CID 11697048

IUPAC[2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCO[Si](CCCOC(=O)COP(=O)([O-])OCC[N+](C)(C)C)(OC)OC
InChIInChI=1S/C13H30NO9PSi/c1-14(2,3)8-10-22-24(16,17)23-12-13(15)21-9-7-11-25(18-4,19-5)20-6/h7-12H2,1-6H3
InChIKeyIXKRYOKYIKLJDV-UHFFFAOYSA-N
MW403.44 g/mol
LogP0.01
Rot. Bonds14

About [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11697048) has the molecular formula C13H30NO9PSi and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID11697048
Molecular FormulaC13H30NO9PSi
Molecular Weight403.44 g/mol
Exact Mass403.14
IUPAC Name[2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCO[Si](CCCOC(=O)COP(=O)([O-])OCC[N+](C)(C)C)(OC)OC
InChIInChI=1S/C13H30NO9PSi/c1-14(2,3)8-10-22-24(16,17)23-12-13(15)21-9-7-11-25(18-4,19-5)20-6/h7-12H2,1-6H3
InChIKeyIXKRYOKYIKLJDV-UHFFFAOYSA-N
XLogP0.01
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59318676
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 58922621
2-[hydroxy-[2-(3-trimethoxysilylpropylamino)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11646761
[2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 85212714
methyl 2-(trimethylazaniumyl)ethyl phosphate;molecular iodine
CID 159899690
[(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58612864
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
[(2S)-3-octadecanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134769462
[(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18631368

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 11697048) is [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate is CO[Si](CCCOC(=O)COP(=O)([O-])OCC[N+](C)(C)C)(OC)OC.
What is the InChIKey of [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is IXKRYOKYIKLJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30NO9PSi/c1-14(2,3)8-10-22-24(16,17)23-12-13(15)21-9-7-11-25(18-4,19-5)20-6/h7-12H2,1-6H3.
What are the key properties of [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 403.44 g/mol, XLogP of 0.01, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11697048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).