[2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium

C44H89NO8P+ — CID 87126565

IUPAC[2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC)O[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(46)49-40-42(41-51-54(48,50-9-3)53-45(4,5)6)52-44(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h42H,7-41H2,1-6H3/q+1
InChIKeyBCIZMLUDERYYBC-UHFFFAOYSA-N
MW791.17 g/mol
LogP13.76
Rot. Bonds42

About [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium

[2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium (PubChem CID 87126565) has the molecular formula C44H89NO8P+ and a molecular weight of 791.17 g/mol. Its IUPAC name is [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium.

Molecular Properties

Compound Name[2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium
PubChem CID87126565
Molecular FormulaC44H89NO8P+
Molecular Weight791.17 g/mol
Exact Mass790.63
IUPAC Name[2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC)O[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(46)49-40-42(41-51-54(48,50-9-3)53-45(4,5)6)52-44(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h42H,7-41H2,1-6H3/q+1
InChIKeyBCIZMLUDERYYBC-UHFFFAOYSA-N
XLogP13.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.17
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487

Frequently Asked Questions

What is the IUPAC name of [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium?
The IUPAC name of [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium (CID 87126565) is [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium.
What is the SMILES notation for [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium?
The canonical SMILES for [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC)O[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium?
The InChIKey is BCIZMLUDERYYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(46)49-40-42(41-51-54(48,50-9-3)53-45(4,5)6)52-44(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h42H,7-41H2,1-6H3/q+1.
What are the key properties of [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium?
[2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium has a molecular weight of 791.17 g/mol, XLogP of 13.76, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(octadecanoyloxy)propoxy-ethoxyphosphoryl]oxy-trimethylazanium is sourced from PubChem (CID 87126565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).