2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H93NO7P+ — CID 101155106

IUPAC2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OC[C@H](CP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC
InChIInChI=1S/C54H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-63(58,59)61-49-48-55(3,4)5)62-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h52H,6-23,32-51H2,1-5H3/p+1/t52-/m1/s1
InChIKeyLWTGFEYOJGCJFD-OIVUAWODSA-O
MW899.31 g/mol
LogP13.67
Rot. Bonds41

About 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101155106) has the molecular formula C54H93NO7P+ and a molecular weight of 899.31 g/mol. Its IUPAC name is 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID101155106
Molecular FormulaC54H93NO7P+
Molecular Weight899.31 g/mol
Exact Mass898.67
IUPAC Name2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OC[C@H](CP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC
InChIInChI=1S/C54H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-63(58,59)61-49-48-55(3,4)5)62-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h52H,6-23,32-51H2,1-5H3/p+1/t52-/m1/s1
InChIKeyLWTGFEYOJGCJFD-OIVUAWODSA-O
XLogP13.67
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.31
LogP ≤ 513.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 177468284
2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101008881
2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23644142
2-[[(2R)-2,3-di(octadec-14-ynoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11600269
2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138242323
2-[(3-butanoyloxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138163867
[(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate
CID 118700455
2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate
CID 24891282
2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate
CID 91523077
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101155106) is 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC#CC#CCCCCCCCCC(=O)OC[C@H](CP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC.
What is the InChIKey of 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LWTGFEYOJGCJFD-OIVUAWODSA-O. The full InChI is InChI=1S/C54H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-63(58,59)61-49-48-55(3,4)5)62-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h52H,6-23,32-51H2,1-5H3/p+1/t52-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 899.31 g/mol, XLogP of 13.67, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101155106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).