2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium

C44H89NO8P+ — CID 11700608

IUPAC2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)49-40-42(41-52-54(48,50-9-3)51-39-38-45(4,5)6)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h42H,7-41H2,1-6H3/q+1
InChIKeyDYISPCLYFCJFQL-UHFFFAOYSA-N
MW791.17 g/mol
LogP13.07
Rot. Bonds42

About 2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium

2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 11700608) has the molecular formula C44H89NO8P+ and a molecular weight of 791.17 g/mol. Its IUPAC name is 2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID11700608
Molecular FormulaC44H89NO8P+
Molecular Weight791.17 g/mol
Exact Mass790.63
IUPAC Name2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)49-40-42(41-52-54(48,50-9-3)51-39-38-45(4,5)6)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h42H,7-41H2,1-6H3/q+1
InChIKeyDYISPCLYFCJFQL-UHFFFAOYSA-N
XLogP13.07
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 ≤ 513.07
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-[[(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
2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 123521812
2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313566
2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313763
2-[(3-heptadecanoyloxy-2-nonanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384090
2-[[(2R)-3-hexadecanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52922415
2-[(2-hexadecanoyloxy-3-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313707
2-[hydroxy-[(2S)-2-nonanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 162640244
2-[[(2R)-3-henicosanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923414

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium (CID 11700608) is 2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is DYISPCLYFCJFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)49-40-42(41-52-54(48,50-9-3)51-39-38-45(4,5)6)53-44(47)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-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium?
2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 791.17 g/mol, XLogP of 13.07, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 11700608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).