sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate

C77H155NNaO12P+2 — CID 174832027

IUPACsodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.[Na+]
InChIInChI=1S/C42H86NO7P.C35H68O5.Na/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2;1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2;/h41H,6-40H2,1-5H3;33,36H,3-32H2,1-2H3;/q;;+1/p+1/t41-;33-;/m10./s1
InChIKeyZQUFBCRTQGJGLF-OVCNZQNXSA-O
MW1341.05 g/mol
LogP19.90
Rot. Bonds73

About sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate

sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate (PubChem CID 174832027) has the molecular formula C77H155NNaO12P+2 and a molecular weight of 1341.05 g/mol. Its IUPAC name is sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Namesodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate
PubChem CID174832027
Molecular FormulaC77H155NNaO12P+2
Molecular Weight1341.05 g/mol
Exact Mass1340.12
IUPAC Namesodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.[Na+]
InChIInChI=1S/C42H86NO7P.C35H68O5.Na/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2;1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2;/h41H,6-40H2,1-5H3;33,36H,3-32H2,1-2H3;/q;;+1/p+1/t41-;33-;/m10./s1
InChIKeyZQUFBCRTQGJGLF-OVCNZQNXSA-O
XLogP19.90
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds73
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.05
LogP ≤ 519.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate with MolForge

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Related Compounds

2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138285155
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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate?
The IUPAC name of sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate (CID 174832027) is sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate.
What is the SMILES notation for sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate?
The canonical SMILES for sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.[Na+].
What is the InChIKey of sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate?
The InChIKey is ZQUFBCRTQGJGLF-OVCNZQNXSA-O. The full InChI is InChI=1S/C42H86NO7P.C35H68O5.Na/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2;1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2;/h41H,6-40H2,1-5H3;33,36H,3-32H2,1-2H3;/q;;+1/p+1/t41-;33-;/m10./s1.
What are the key properties of sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate?
sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate has a molecular weight of 1341.05 g/mol, XLogP of 19.90, 73 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[(2R)-3-hexadecoxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 174832027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).