[(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C55H112N2O15P2 — CID 161387156

IUPAC[(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCC(=O)OC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88NO8P.C11H24NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-11(14)17-8-10(13)9-19-20(15,16)18-7-6-12(2,3)4/h42H,6-41H2,1-5H3;10,13H,5-9H2,1-4H3/t42-;10-/m00/s1
InChIKeyVSMPFDDOJDLRMW-WKDNDBMUSA-N
MW1103.45 g/mol
LogP11.68
Rot. Bonds52

About [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 161387156) has the molecular formula C55H112N2O15P2 and a molecular weight of 1103.45 g/mol. Its IUPAC name is [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID161387156
Molecular FormulaC55H112N2O15P2
Molecular Weight1103.45 g/mol
Exact Mass1102.75
IUPAC Name[(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCC(=O)OC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88NO8P.C11H24NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-11(14)17-8-10(13)9-19-20(15,16)18-7-6-12(2,3)4/h42H,6-41H2,1-5H3;10,13H,5-9H2,1-4H3/t42-;10-/m00/s1
InChIKeyVSMPFDDOJDLRMW-WKDNDBMUSA-N
XLogP11.68
TPSA216.31 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds52
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.45
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 161387156) is [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCC(=O)OC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VSMPFDDOJDLRMW-WKDNDBMUSA-N. The full InChI is InChI=1S/C44H88NO8P.C11H24NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-11(14)17-8-10(13)9-19-20(15,16)18-7-6-12(2,3)4/h42H,6-41H2,1-5H3;10,13H,5-9H2,1-4H3/t42-;10-/m00/s1.
What are the key properties of [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1103.45 g/mol, XLogP of 11.68, 52 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 161387156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).