2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

C44H76NO8P — CID 24778986

IUPAC2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C/C=C/C=C/CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/C=C/C=C/CCCCC
InChIInChI=1S/C44H76NO8P/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/h14-25,42H,6-13,26-41H2,1-5H3/b16-14+,17-15+,20-18+,21-19+,24-22+,25-23+
InChIKeyURJIZGFTFFFBRT-HJVJJHIMSA-N
MW778.07 g/mol
LogP10.83
Rot. Bonds36

About 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24778986) has the molecular formula C44H76NO8P and a molecular weight of 778.07 g/mol. Its IUPAC name is 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24778986
Molecular FormulaC44H76NO8P
Molecular Weight778.07 g/mol
Exact Mass777.53
IUPAC Name2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C/C=C/C=C/CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/C=C/C=C/CCCCC
InChIInChI=1S/C44H76NO8P/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/h14-25,42H,6-13,26-41H2,1-5H3/b16-14+,17-15+,20-18+,21-19+,24-22+,25-23+
InChIKeyURJIZGFTFFFBRT-HJVJJHIMSA-N
XLogP10.83
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.07
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-3-icosanoyloxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741576
[(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134768012
[(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742501
[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134765838
[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134739930
[(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740643
[(2R)-3-hexadecanoyloxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 6439611
[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134779227
[3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134765557
[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749544
[(2R)-3-icosanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718815
[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134778280

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24778986) is 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C=C/C=C/CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/C=C/C=C/CCCCC.
What is the InChIKey of 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is URJIZGFTFFFBRT-HJVJJHIMSA-N. The full InChI is InChI=1S/C44H76NO8P/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/h14-25,42H,6-13,26-41H2,1-5H3/b16-14+,17-15+,20-18+,21-19+,24-22+,25-23+.
What are the key properties of 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 778.07 g/mol, XLogP of 10.83, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(8E,10E,12E)-octadeca-8,10,12-trienoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24778986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).