2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

C44H84NO8P — CID 24778917

IUPAC2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C44H84NO8P/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/h30-33,42H,6-29,34-41H2,1-5H3/b32-30+,33-31+
InChIKeyCTNCUXPCGXYRIB-RRPBDJRISA-N
MW786.13 g/mol
LogP11.72
Rot. Bonds40

About 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24778917) has the molecular formula C44H84NO8P and a molecular weight of 786.13 g/mol. Its IUPAC name is 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24778917
Molecular FormulaC44H84NO8P
Molecular Weight786.13 g/mol
Exact Mass785.59
IUPAC Name2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C44H84NO8P/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/h30-33,42H,6-29,34-41H2,1-5H3/b32-30+,33-31+
InChIKeyCTNCUXPCGXYRIB-RRPBDJRISA-N
XLogP11.72
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.13
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-docosanoyloxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764474
[(2S)-2-dodecanoyloxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741636
[(2S)-3-[(E)-octadec-4-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134767658
[(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718201
[(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134719073
[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134771109
[(2R)-2-[(E)-icos-11-enoyl]oxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134723527
[(2S)-3-[(E)-icos-11-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134776934
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742474
[(2R)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718989
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922661
[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923391

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24778917) is 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/CCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CTNCUXPCGXYRIB-RRPBDJRISA-N. The full InChI is InChI=1S/C44H84NO8P/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/h30-33,42H,6-29,34-41H2,1-5H3/b32-30+,33-31+.
What are the key properties of 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 786.13 g/mol, XLogP of 11.72, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-octadec-4-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24778917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).