trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium

C21H47NO4P+ — CID 91488158

IUPACtrimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium
SMILESCCCCCCCCCCCCCOCCOP(C)(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H47NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-18-24-20-21-26-27(5,23)25-19-17-22(2,3)4/h6-21H2,1-5H3/q+1
InChIKeyWYKOOONYMVKYBY-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.88
Rot. Bonds20

About trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium

trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium (PubChem CID 91488158) has the molecular formula C21H47NO4P+ and a molecular weight of 408.58 g/mol. Its IUPAC name is trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium
PubChem CID91488158
Molecular FormulaC21H47NO4P+
Molecular Weight408.58 g/mol
Exact Mass408.32
IUPAC Nametrimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium
SMILESCCCCCCCCCCCCCOCCOP(C)(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H47NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-18-24-20-21-26-27(5,23)25-19-17-22(2,3)4/h6-21H2,1-5H3/q+1
InChIKeyWYKOOONYMVKYBY-UHFFFAOYSA-N
XLogP5.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium?
The IUPAC name of trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium (CID 91488158) is trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium is CCCCCCCCCCCCCOCCOP(C)(=O)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium?
The InChIKey is WYKOOONYMVKYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-18-24-20-21-26-27(5,23)25-19-17-22(2,3)4/h6-21H2,1-5H3/q+1.
What are the key properties of trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium?
trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium has a molecular weight of 408.58 g/mol, XLogP of 5.88, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium is sourced from PubChem (CID 91488158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).