[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate

C54H92NO7P — CID 177468284

IUPAC[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
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/t52-/m1/s1
InChIKeyLWTGFEYOJGCJFD-OIVUAWODSA-N
MW898.30 g/mol
LogP13.03
Rot. Bonds41

About [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate

[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate (PubChem CID 177468284) has the molecular formula C54H92NO7P and a molecular weight of 898.30 g/mol. Its IUPAC name is [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate.

Molecular Properties

Compound Name[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
PubChem CID177468284
Molecular FormulaC54H92NO7P
Molecular Weight898.30 g/mol
Exact Mass897.66
IUPAC Name[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
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/t52-/m1/s1
InChIKeyLWTGFEYOJGCJFD-OIVUAWODSA-N
XLogP13.03
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.30
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101155106
(2-butanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 15166674
2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101008881
[(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779118
(3-hexadecanoyloxy-2-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 15166680
(3-icosanoyloxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779029
[(2R)-2-pentacosanoyloxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134744686
(2-docosanoyloxy-3-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138200576
(3-tetracosanoyloxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779170
(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138189325
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The IUPAC name of [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate (CID 177468284) is [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate.
What is the SMILES notation for [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The canonical SMILES for [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate 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 [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The InChIKey is LWTGFEYOJGCJFD-OIVUAWODSA-N. 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/t52-/m1/s1.
What are the key properties of [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate has a molecular weight of 898.30 g/mol, XLogP of 13.03, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate is sourced from PubChem (CID 177468284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).