2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium

C45H91NO8P+ — CID 123521812

IUPAC2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H91NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50-6)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h43H,7-42H2,1-6H3/q+1
InChIKeyGYKMZRDECVGXMN-UHFFFAOYSA-N
MW805.20 g/mol
LogP13.46
Rot. Bonds43

About 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium

2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 123521812) has the molecular formula C45H91NO8P+ and a molecular weight of 805.20 g/mol. Its IUPAC name is 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID123521812
Molecular FormulaC45H91NO8P+
Molecular Weight805.20 g/mol
Exact Mass804.65
IUPAC Name2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H91NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50-6)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h43H,7-42H2,1-6H3/q+1
InChIKeyGYKMZRDECVGXMN-UHFFFAOYSA-N
XLogP13.46
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.20
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 11700608
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647624
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647625
2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 169068792
2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride
CID 165429905
(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
CID 158292375
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075
2-[(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313766
2-[[(2S)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 163410317
2-[(2-dodecanoyloxy-3-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138115844
2-[hydroxy-[(2S)-3-tetracosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134734435
2-[[(2S)-3-docosanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134742731

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium (CID 123521812) is 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GYKMZRDECVGXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50-6)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h43H,7-42H2,1-6H3/q+1.
What are the key properties of 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium?
2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 805.20 g/mol, XLogP of 13.46, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 123521812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).