2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium

C21H43NO7P+ — CID 23644142

IUPAC2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC(=O)OCC(CCP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1
InChIKeyBRTDPJPTKQNAET-UHFFFAOYSA-O
MW452.55 g/mol
LogP3.90
Rot. Bonds18

About 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 23644142) has the molecular formula C21H43NO7P+ and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID23644142
Molecular FormulaC21H43NO7P+
Molecular Weight452.55 g/mol
Exact Mass452.28
IUPAC Name2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC(=O)OCC(CCP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1
InChIKeyBRTDPJPTKQNAET-UHFFFAOYSA-O
XLogP3.90
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 23644142) is 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC(=O)OCC(CCP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC.
What is the InChIKey of 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BRTDPJPTKQNAET-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1.
What are the key properties of 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 452.55 g/mol, XLogP of 3.90, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23644142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).