2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H95NO8P+ — CID 134745707

IUPAC2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,48H,6-13,15,18,21,23-47H2,1-5H3/p+1/b16-14+,19-17+,22-20+/t48-/m1/s1
InChIKeyKZTVSCVEHSWNIR-MBSAMZAYSA-O
MW869.28 g/mol
LogP14.47
Rot. Bonds45

About 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134745707) has the molecular formula C50H95NO8P+ and a molecular weight of 869.28 g/mol. Its IUPAC name is 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134745707
Molecular FormulaC50H95NO8P+
Molecular Weight869.28 g/mol
Exact Mass868.68
IUPAC Name2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,48H,6-13,15,18,21,23-47H2,1-5H3/p+1/b16-14+,19-17+,22-20+/t48-/m1/s1
InChIKeyKZTVSCVEHSWNIR-MBSAMZAYSA-O
XLogP14.47
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.28
LogP ≤ 514.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[hydroxy-[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52923174
2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134776842
2-[[(2S)-2-decanoyloxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754950
2-[[(2R)-2,3-bis[[(9E,12E)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6323282
2-[[(2R)-2-hexadecanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134767169
2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138272417
2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138172610
2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134771649
2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134749352
2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204990
2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134767981
2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52923248

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134745707) is 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is KZTVSCVEHSWNIR-MBSAMZAYSA-O. The full InChI is InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,48H,6-13,15,18,21,23-47H2,1-5H3/p+1/b16-14+,19-17+,22-20+/t48-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 869.28 g/mol, XLogP of 14.47, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134745707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).